1,3-Dinitrobenzene-¹³C₆ - ≥98 atom% 13C , CAS No.201595-60-0

CAS: 201595-60-0 Cat. No.: D473862 Fórmula: ¹³C₆H₄(NO₂)₂ Peso molecular: 174.06 Número EC: 693-225-4

Synonyms

Benzene-13c6,1,3-dinitro-(9ci) | 1,3-Dinitro(~13~C_6_)benzene | Benzene-13C6, 1,3-dinitro- (9CI) | 1,3-Dinitrobenzene-13C6 | AT35438 | J-013067 | AKOS015889120 | 1,3-dinitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene | 1,3-DINITROBENZENE-1,2,3,4,5,6-13C6 | D

Storage

Room temperature

Descripción general

Application：

Labelled D-Glucose is a simple sugar that is present in plants. A monosaccharide that may exist in open chain or cyclic conformation if in solution. It plays a vital role in photosynthesis and fuels the energy required for cellular respiration. D-Glucose is used in various metabolic processes including enzymic synthesis of cyclohexyl-α and β-D-glucosides. Can also be used as a diagnostic tool in detection of type 2 diabetes mellitus and potentially Huntington's disease through analysis of blood-glucose in type 1 diabetes mellitus.

Specifications

Sinónimos

Benzene-13c6,1,3-dinitro-(9ci) | 1,3-Dinitro(~13~C_6_)benzene | Benzene-13C6, 1,3-dinitro- (9CI) | 1,3-Dinitrobenzene-13C6 | AT35438 | J-013067 | AKOS015889120 | 1,3-dinitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene | 1,3-DINITROBENZENE-1,2,3,4,5,6-13C6 | D

Especificaciones y pureza

≥98 atom% 13C

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,3-dinitro(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene
• InChIKey: WDCYWAQPCXBPJA-IDEBNGHGSA-N
• INCHI: 1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H/i1+1,2+1,3+1,4+1,5+1,6+1
• Isómeros SMILES: [13CH]1=[13CH][13C](=[13CH][13C](=[13CH]1)[N+](=O)[O-])[N+](=O)[O-]
• Número ONU: 3443
• Peso molecular: 174.06
• Reaxy-Rn: 1105654
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1105654&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro group.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Propiedades químicas y físicas

• Punto de inflamación (°F): 302.0 °F - closed cup
• Punto de inflamación (°C): 150.00 °C - closed cup
• Punto de ebullición (°C): 297℃ (lit.)
• Punto de fusión (°C): 150-152° C
• Peso molecular: 174.060 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 174.037 Da
• Monoisotopic Mass: 174.037 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 175.000
• Isotope Atom Count: 6
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1

Application Protocols

No application protocols are specified for this item. As general guidance for common uses:

• LC–MS internal standard (literature/practice):
  • Prepare a primary stock (e.g., 1–10 mg/mL) in acetonitrile or methanol. Store in amber vials. Prepare working solutions (e.g., 10–100 µg/mL) freshly or store aliquots at low temperature to minimize degradation.
  • Spike samples at a fixed concentration across calibration standards and unknowns. Optimize to match analyte response (~0.5–5× expected analyte level).
  • Use isotope-dilution quantitation; correct for recovery and matrix effects.
• NMR studies:
  • For 13C NMR, dissolve in CDCl3, DMSO-d6, or acetone-d6 (typical 20–100 mg in 0.6 mL depending on target S/N). Acquire 13C{1H} spectra; consider DEPT and HSQC/HMBC to probe coupling patterns.

Note: These are general, literature-based suggestions. Validate and document method-specific conditions in your laboratory. No item-specific validated protocols are provided.

Biological Roles

Item-specific biological data are not provided. The following summarizes general, literature-based information on nitroaromatic compounds such as m-dinitrobenzene; this isotopologue behaves similarly chemically but is distinguished analytically by mass and NMR characteristics.

• Xenobiotic profile (literature): Aromatic dinitro compounds are not endogenous metabolites. In biological systems, nitro groups can undergo stepwise bioreduction to nitroso, hydroxylamine, and amine derivatives via nitroreductases, particularly in microbial consortia and under hypoxic conditions.
• Metabolic fate: For m-dinitrobenzene, reductions can ultimately yield m-phenylenediamine, with potential conjugation (e.g., acetylation) downstream. 13C6 labeling permits tracing of the ring carbons through metabolic pathways using MS isotopologue analysis.
• Enzymology: Flavin-dependent nitroreductases (bacterial) and nonspecific reductases can reduce nitro groups; mammalian systems may form methemoglobin upon exposure to nitroaromatics due to oxidative stress—note this as general toxicological context, not a clinical claim.
• Environmental biodegradation: In soils and activated sludge, reductive pathways dominate under anoxic conditions; ring cleavage is slower and often requires specialized microbial communities. Isotope labeling enables carbon balance studies and isotope fractionation analysis.
• Bioanalytical applications: 13C6-m-dinitrobenzene serves as a calibration or recovery standard in bioanalytical assays (plasma/urine/ tissue extracts) to correct for matrix effects and extraction efficiency.

Note: Use is for research only. Handle as a toxic xenobiotic; do not use in vivo or for clinical diagnostics.

Buffer Applications

This compound is a neutral, sparingly water-soluble nitroaromatic and is not used as a buffering agent. It does not provide acid/base pairs suitable for aqueous buffering in the physiological pH range.

Practical guidance:

• For preparing aqueous-compatible analytical solutions, dissolve first in a miscible organic solvent (e.g., acetonitrile or methanol), then dilute with buffered aqueous mobile phase as needed for LC methods, keeping organic content sufficient to maintain solubility.
• Select buffer systems (phosphate, ammonium formate/acetate) based on your chromatographic and MS requirements; the compound itself does not participate in buffering.

Green Alternatives

Greenness considerations focus on solvent and process choices rather than replacing the isotopically labeled analyte (which is application-driven).

Greener solvent choices (literature-based):

• Preparation of standards: prefer acetonitrile or ethanol over chlorinated solvents; avoid benzene and chloroform. Where possible, use water–organic mixtures (e.g., 50:50 water–ACN) for LC compatibility and reduced VOC load.
• Reductions to the diamine: consider catalytic hydrogenation in ethanol or isopropanol with reusable Pd/C under H2, minimizing stoichiometric metal salt waste (greener than Sn/HCl or Fe/HCl which generate heavy-metal salts).

Comparison (typical tradeoffs):

• Sn/HCl reduction vs H2/Pd: Sn/HCl is robust and tolerates impurities but produces tin waste and requires acid neutralization; H2/Pd offers cleaner workups and lower E-factor but needs hydrogen handling and careful catalyst recovery to avoid precious metal loss.
• DCM/CHCl3 vs EtOAc/Me-THF: Chlorinated solvents dissolve nitroarenes well but have higher environmental/health impacts; ethyl acetate or 2-MeTHF can often substitute for workups and some reactions, with attention to solubility.

Operational improvements:

• Scale reactions with real-time analytics (IR/UV/LC) to avoid over-reduction and minimize solvent/catalyst usage.
• Implement closed-transfer and minimal-headspace storage for standards to reduce evaporative losses.
• Waste segregation to facilitate solvent recycling (ACN/MeOH streams for LC mobile phases).

Note: Isotopic labeling is essential for analytical fidelity; there is no practical “green substitute” for the labeled analyte itself. Focus sustainability efforts on solvent/catalyst selection and waste minimization.

Pharmaceutical Uses

No excipient or pharmacopeial role is specified for this item; it is provided for research use only.

Relevant research/formulation contexts (literature/practice):

• Isotope-dilution internal standard in pharmaceutical analytical method development for nitroaromatic impurities or residues in raw materials, intermediates, or packaging extracts.
• Metabolism and fate studies in discovery/toxicology research: 13C6-labeled standards facilitate tracking and quantitation in complex biological matrices using LC–MS/MS.
• Process development: If m-dinitrobenzene or its derivatives are intermediates in a synthetic route, 13C6 analogs can be used to validate mass balance and impurity carryover during scale-up.

Notes:

• This product is not intended for human or veterinary use and should not be incorporated into clinical formulations. No pharmacopeial monograph is implied. Verify extractables/leachables compatibility and isotopic stability under method conditions when used as an analytical control.

Physical Properties

Item-specific specifications are not provided in the Product Data. Where helpful, literature values for the unlabeled compound are given for context; isotopic labeling minimally affects bulk physical constants.

Item-specific:

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.

Literature (unlabeled 1,3-dinitrobenzene, C6H4N2O4):

• Melting point: ~89–92 °C (literature)
• Boiling point: ~299–300 °C (decomposes; literature)
• Density (20–25 °C): ~1.57–1.60 g/cm3 (literature)
• Vapor pressure: very low at ambient temperature (literature)
• Solubility: sparingly soluble in water; soluble in ethanol, acetone, acetonitrile, DMSO, chlorinated solvents, and aromatic hydrocarbons (literature)
• LogP (octanol/water): ~1.4–1.7 (literature range for m-dinitrobenzene)
• Refractive index: Not typically reported for solids; no value provided here.

Notes:

• The 13C6 isotopologue has a calculated molecular weight of ~174.13 g/mol (vs. ~168.11 g/mol for unlabeled). Thermophysical properties such as mp/bp change negligibly with 13C labeling; spectroscopic and mass properties change markedly (e.g., 13C NMR signal intensity and MS mass shift). Always consult the item’s CoA for definitive specifications for a purchased lot.

Quality and Grades

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Isotopic enrichment: Not specified for this item; refer to CoA/Spec Sheet. For isotopically labeled aromatics, typical documentation includes percent 13C enrichment at each ring position and chemical purity by GC/LC.

General guidance for isotopically labeled reagents (literature/practice):

• Chemical purity vs. isotopic enrichment: Both parameters matter. For quantitative MS applications, enrichment at >99 atom % 13C on the ring is often preferred to avoid isotopic interferences; for tracing/NMR studies, lower enrichment may be acceptable depending on sensitivity.
• Trace impurities: Nitroaromatic precursors or partially labeled isotopologues may co-occur. Review CoA for isotopic distribution, residual solvents, and any stabilizers (none are specified for this item).
• Analytical grades: When offered as LC–MS or isotopic standard grade, suppliers typically control background ions and metal content to minimize ion suppression and adduct formation; no such grade is specified here.

Documentation and QC:

• Expect CoA to list: chemical purity (%), isotopic enrichment (% 13C total and per position if measured), residual solvent, and analytical methods (NMR, HRMS, HPLC/GC). Use lot-specific CoA to set acceptance criteria for regulated work.

Note: In the absence of item-specific grade claims, users should validate suitability for their application (e.g., prepare calibration curves for MS, check 13C incorporation by 13C{1H} NMR).

Reaction and Applications

This isotopically labeled nitroaromatic is primarily used as a stable-isotope internal standard or tracer. It also serves as a labeled building block for 13C6 meta-phenylenediamine and downstream 13C6 aromatic derivatives.

Analytical/tracer uses (literature/practice):

• Internal standard for GC/LC–MS quantification of m-dinitrobenzene in environmental or materials samples; 13C6 labeling provides clear mass offset and co-elution for isotope-dilution quantitation.
• Tracer in biodegradation and environmental fate studies to follow aromatic ring carbon through reduction pathways and mineralization.
• NMR: 13C-enrichment enables 13C-detected or 1H–13C correlation experiments with superior S/N for kinetic or mechanistic work.

Synthetic transformations (literature):

• Reduction to 1,3-phenylenediamine-13C6 via catalytic hydrogenation (H2, Pd/C or Pt/C) in alcohols, or by metal–acid systems (Fe/HCl, Sn/HCl) or transfer hydrogenation (e.g., hydrazine/Raney Ni). Maintain mild temperatures to preserve labeling and minimize side reactions.
• Further functionalization of the diamine: acylation, sulfonylation, diazotization to install diverse substituents while retaining the 13C6 ring label.
• Electrochemical or chemical partial reductions to nitroso/hydroxylamino intermediates as mechanistic probes.

Practical tips:

• Verify isotopic integrity post-reaction by HRMS and 13C NMR; some conditions (strong acids/bases at high T) can promote isotopic exchange at benzylic or carbonyl carbons—less relevant here but monitor for scrambling via ring-opening/condensation in harsh media.
• For MS standards, match solvent and matrix to the target method; assess recovery and matrix effects with spiked samples (isotope-dilution best practices).

Reaction Conditions

Representative literature conditions for transformations of m-dinitrobenzene (apply analogously to the 13C6 isotopologue; verify and optimize on small scale):

1. Catalytic hydrogenation to m-phenylenediamine-13C6:

• Catalyst: 5–10% Pd/C (2–10 wt% relative to substrate) or Pt/C.
• Solvent: ethanol, isopropanol, or EtOH/water.
• H2 pressure: 1–5 bar (atmospheric to low pressure commonly sufficient).
• Temperature: 20–50 °C.
• Time: 1–6 h depending on scale/catalyst.
• Notes: Add acid scavenger cautiously if needed; monitor for over-reduction or dehalogenation (if other substituents present). Filter catalyst thoroughly and rinse to maximize recovery.

2. Iron/acid reduction (Bechamp-type):

• Reagents: Fe powder (3–6 equiv), HCl (6–10 M, aq).
• Solvent: aqueous ethanol or water; 60–90 °C.
• Time: 2–6 h; vigorous stirring required.
• Notes: Generates iron salts; efficient but less green. Control exotherm during acid addition.

3. Stannous chloride reduction:

• Reagents: SnCl2·2H2O (3–5 equiv), conc. HCl.
• Solvent: ethanol or ethyl acetate/alcohol mixtures; 50–80 °C.
• Notes: Often chemoselective for nitro-to-amine; tin waste requires careful disposal.

Analytical preparation:

• Stock solutions for LC–MS: dissolve to 1–10 mg/mL in acetonitrile or methanol; sonication may help. Store aliquots to minimize freeze–thaw.

Yields (literature):

• Hydrogenation to m-phenylenediamine commonly affords 70–95% isolated yield under optimized conditions; stoichiometric metal reductions often 60–90% after salt workup. Always confirm isotopic integrity by HRMS.

Safety and Handling

Hazard information specific to this item is not provided in the Product Data; consult the SDS for authoritative guidance. The following reflects typical considerations for nitroaromatic solids such as 1,3-dinitrobenzene (literature-based general guidance):

• GHS classification, pictograms, H- and P-statements: Not specified for this item; refer to SDS.
• Likely hazards (literature, unlabeled compound): toxic by ingestion, inhalation, or skin absorption; may cause methemoglobinemia; harmful to aquatic life with long-lasting effects. Nitroaromatics can cause central and peripheral effects upon significant exposure. Defer to SDS for exact classification and PPE.

Handling and PPE:

• Work in a fume hood to avoid dust/vapor exposure. Avoid skin contact; wear lab coat, nitrile gloves (change regularly), and splash goggles.
• Prevent dust generation and accumulation; avoid inhalation. Use closed transfer where possible for isotopic standards.

Storage and incompatibilities:

• Storage conditions (Product Data): Room temperature. Keep container tightly closed in a dry, well-ventilated place; protect from moisture and strong light.
• Incompatibilities (literature): strong reducing agents (risk of exothermic reduction), strong bases (may promote unwanted reactions at elevated temperature), strong oxidizers (general caution), and reactive metals in the presence of nitro compounds.

First aid (overview; follow SDS/protocols):

• Inhalation: fresh air, monitor for respiratory distress; seek medical attention.
• Skin contact: remove contaminated clothing, wash with soap/water.
• Eye contact: rinse cautiously with water for several minutes; remove contact lenses.
• Ingestion: rinse mouth; do not induce vomiting; seek immediate medical attention.

Waste: Collect as hazardous organic waste; manage as toxic and environmentally hazardous material per institutional and local regulations.

Solvent Selection

1,3-Dinitrobenzene-13C6 is a neutral, relatively nonpolar aromatic nitro compound with limited hydrogen-bond basicity and acidity. Solubility trends mirror the unlabeled compound (literature):

• Polarity and miscibility (literature):
  • Water: sparingly soluble.
  • Polar aprotic: good solubility in acetonitrile, DMF, DMSO, acetone.
  • Moderately polar protic: soluble in ethanol, methanol when warmed.
  • Nonpolar/aromatic: soluble in toluene, xylene, chlorobenzene; also in chlorinated solvents (DCM/CHCl3).
• Dielectric environment: For preparing analytical standards, acetonitrile, methanol, or water–organic mixtures are common; for synthetic reductions, ethanol or EtOH/acid or THF with hydrogenation are frequently used (literature).

Selection guidance:

• LC–MS standards: acetonitrile or methanol stocks (e.g., 1–10 mg/mL) with water dilution; consider 0.1% formic acid or ammonium formate if ionization efficiency requires tuning—verify compatibility with your MS method.
• NMR solutions: 13C NMR benefits from higher concentrations in CDCl3, DMSO-d6, or acetone-d6; choose solvent minimizing overlap for 1H coupling patterns.
• Synthetic transformations: For catalytic hydrogenation to the diamine, ethanol, isopropanol, or EtOH/EtOAc mixtures are practical; for iron- or tin-acid reductions, aqueous ethanol or glacial acetic acid mixtures are typical (literature).

Comparison (literature-based):

• Acetonitrile vs methanol: ACN offers lower UV cutoff and better LC–MS compatibility; MeOH can enhance ESI response for some nitroaromatics but may broaden LC peaks.
• DMSO vs DMF: DMSO gives highest solubility but is less volatile; prefer DMF/DMAc when workup requires easier removal. Always confirm solvent background in your analytical method.

Storage and Reconstitution

• Storage Conditions (Product Data): Room temperature.
• Shipped In: Not specified for this item; refer to CoA/Spec Sheet.
• Appearance: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (literature/practice for nitroaromatic solids and isotope standards):

• Keep tightly closed in original container, in a dry place, away from strong light. Use desiccation if ambient humidity is high.
• For long-term archiving of analytical standards, consider storing concentrated stock solutions in amber glass at 2–8 °C or below, protected from air; verify stability experimentally. Solid material is typically stable at room temperature under dry conditions.

Reconstitution/solution preparation:

• Insoluble in water; prepare stocks in acetonitrile, methanol, ethanol, acetone, DMSO, or chlorinated/aromatic solvents as appropriate for your application. Sonication or gentle warming may assist dissolution; avoid prolonged heating.
• Filter solutions (0.2 µm PTFE) for LC/analytical use. Prepare single-use aliquots to minimize repeated opening and potential moisture uptake.

Freeze–thaw:

• Not applicable to the dry solid. For solution stocks, minimize freeze–thaw cycles by aliquoting; inspect for precipitation or color change before use.

Research Use Note: For research use only.

Structure and Identity

This item is the fully ring-13C-labeled meta-dinitrobenzene (1,3-dinitrobenzene-13C6), an isotopologue of m-dinitrobenzene with all six aromatic carbons as 13C.

• SKU: D473862
• Product Name: 1,3-Dinitrobenzene-¹³C₆
• CAS: 201595-60-0 (isotopically labeled compound)
• CID: 16213501
• InChIKey (as provided): 395230
• SMILES: Not specified for this item; refer to CoA/Spec Sheet.
  • Literature (unlabeled m-dinitrobenzene): [O-]N+c1cccc(c1)N+[O-]
• Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
  • Literature/isotopic notation: 13C6H4N2O4 (all ring carbons = 13C)
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
  • Calculated (for 13C6 isotopologue): ~174.13 g/mol (literature calculation)

Structural features (general description):

• Aromatic ring (benzene) substituted at the 1- and 3-positions with nitro groups (–NO2), giving the meta isomer. The nitro substituents are strongly electron-withdrawing by both –I and –M effects, deactivating the ring toward electrophilic substitution and directing further substitution to the meta position (literature).
• Isotopic labeling: the six sp2 carbons of the ring are 13C, enabling enhanced detectability and quantitation by mass spectrometry and 13C NMR. The nitro groups and hydrogens are at natural isotopic abundance unless otherwise specified (not specified for this item).
• 2D description in words: a planar hexagonal aromatic core with nitro groups at positions 1 and 3; alternating double bonds across the ring; each nitro is –N(=O)–O, typically represented as –NO2 with significant resonance stabilization (literature).

Synthetic Utility

As a doubly nitro-substituted, ring-13C-enriched aromatic, 1,3-dinitrobenzene-13C6 is a versatile labeled precursor. The nitro groups strongly deactivate the ring toward electrophilic substitution but enable powerful downstream transformations (literature):

Key transformations:

• Global reduction to m-phenylenediamine-13C6 (H2/Pd, Fe/HCl, Sn/HCl). The diamine is a high-value intermediate to 13C6-labeled polyamides, azo dyes, and heterocycles.
• Stepwise partial reduction to nitroso or hydroxylamine derivatives for mechanistic studies; careful control of stoichiometry and temperature required.
• Nucleophilic transformations after reduction/derivatization: once converted to an aniline, classical reactions (acylation, sulfonylation, diazotization–substitution, Sandmeyer) provide diverse 13C6-labeled aryl functionalities.
• Electrophilic substitution on the starting dinitroarene is limited; the nitro groups are meta-directing and deactivating. However, directed metalation at very low temperatures in super-basic media (e.g., LDA/TMP with additives) can sometimes be achieved for specialized labeling/functionalization studies (advanced literature), though yields may be modest.

Retrosynthetic value:

• When a 13C6-labeled meta-disubstituted benzene core is needed, starting from 1,3-dinitrobenzene-13C6 followed by reduction and functional-group interconversions provides efficient access while preserving isotopic integrity.

Practical notes:

• Validate isotopic retention after multi-step sequences by HRMS and 13C NMR.
• Avoid harsh nitration or oxidative conditions that could induce ring degradation or isotopic scrambling; prefer milder, selective steps once the diamine is formed.

Target Specificity

Not applicable. This product is a small-molecule isotopically labeled reagent, not an antibody, enzyme, or affinity reagent. No antigen/epitope or species reactivity is relevant.