Sbb059609 - ≥97% , CAS No.851983-40-9

CAS: 851983-40-9 Cat. No.: S1027006 Fórmula: C₉H₆Cl₂N₂S Peso molecular: 245.12 Número EC: 671-512-5 PubChem CID: 2769382

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=CC=C1C2=NN=C(S2)CCl)Cl
• IUPAC Name: 2-(chloromethyl)-5-(4-chlorophenyl)-1,3,4-thiadiazole
• InChIKey: QJHYCCBKRALUJV-UHFFFAOYSA-N
• INCHI: 1S/C9H6Cl2N2S/c10-5-8-12-13-9(14-8)6-1-3-7(11)4-2-6/h1-4H,5H2
• Isómeros SMILES: C1=CC(=CC=C1C2=NN=C(S2)CCl)Cl
• PubChem CID: 2769382
• Peso molecular: 245.12

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Halobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorobenzenes
• Alternative Parents: Aryl chlorides Thiadiazoles Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Chlorobenzene - Aryl chloride - Aryl halide - Azole - Heteroaromatic compound - Thiadiazole - Azacycle - Organoheterocyclic compound - Organochloride - Organohalogen compound - Alkyl chloride - Hydrocarbon derivative - Organopnictogen compound - Organic nitrogen compound - Organonitrogen compound - Alkyl halide - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
• 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 fusión (°C): 247°
• Peso molecular: 245.130 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 243.963 Da
• Monoisotopic Mass: 243.963 Da
• Topological Polar Surface Area: 54.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 186.000
• Isotope Atom Count: 0
• 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 tested applications or protocols are provided for this product.

Guidance for developing protocols once identity is confirmed

• Define intended application (synthetic transformation, biochemical assay, cell-based assay, materials use) and align solvent/buffer, concentration, and temperature accordingly.
• Establish stock solution preparation (solvent, concentration, filtration), dilution schemes, and storage of working solutions.
• Include appropriate controls (vehicle, positive/negative controls), replicate strategy, and statistical analysis plan.
• Document analytical methods (LC–MS/NMR/UV–Vis/fluorescence) for identity and purity checks before and after use.

Item-specific recommendations

• Not specified for this item; refer to CoA/Spec Sheet or contact technical support for any available internal testing notes.

Biological Roles

No biological function or target information is provided for this product. Without a confirmed identity, assigning roles in metabolism, signaling, or structural biology is not possible.

General guidance

• If the compound is a biochemical (e.g., metabolite, cofactor, inhibitor), document pathway context (KEGG/Reactome) and assay readouts only after confirming identity.
• Validate biological activity with orthogonal assays and include counter-screens to exclude assay interference (fluorescence quenching, redox cycling, colloidal aggregation).
• If used in cell culture, determine cytotoxicity windows and vehicle tolerability beforehand.

Note

• For research use only. No medical or clinical claims are made or implied for this item.

Buffer Applications

Buffer formulation guidance is compound-dependent. The Product Data do not specify ionizable groups or preferred media.

General best practices

• Establish solubility and stability in common buffers (PBS, HEPES, Tris, citrate–phosphate) across pH 5.5–8.5.
• Avoid buffers that directly react with functional groups (e.g., Tris with activated esters; phosphate with certain metal-catalyzed steps).
• Filter-sterilize working solutions (0.2 µm) for cell-based assays where appropriate; document pH and osmolality.

Item-specific information

• None available. For exact buffer recipes or recommended pH windows, consult the CoA/Spec Sheet after structure confirmation.

Green Alternatives

Because the compound’s structure and use class are not specified, green-chemistry alternatives cannot be named for this specific item.

General green-chemistry guidance

• Prefer safer solvents (e.g., water, ethanol, ethyl acetate, 2-MeTHF, CPME) when compatible with the transformation or assay.
• Minimize DCM/DMF/DMAc/NMP usage; if required, implement recovery and proper waste segregation.
• Choose catalytic over stoichiometric processes when feasible (e.g., Pd/C hydrogenation, organocatalysis).
• Apply microwave or flow chemistry to reduce reaction time and energy input when appropriate.
• Right-size reaction scale, and adopt DoE to reduce screening waste.

Documentation and metrics

• Track E-factor, PMI, and solvent intensity to quantify improvements.

Note

• For item-specific greener substitutes (e.g., swapping THF for 2-MeTHF in a Grignard), the reactive functionality must be known. Revisit this section once the compound identity is confirmed.

Pharmaceutical Uses

No pharmacopeial status, excipient role, or manufacturing application is provided for this item.

General information (context only, not item-specific)

• Small molecules and bioreagents in discovery are commonly used as reference standards, screening hits, or synthetic intermediates.
• If pursuing formulation studies (preclinical research only), assess solubility enhancement strategies (salt formation, co-solvents, cyclodextrins, lipid vehicles) after confirming the compound’s identity and stability.
• Regulatory-grade materials (USP/EP/JP, GMP) are not implied for this SKU unless explicitly stated on specification documents.

Compliance note

• For research use only. Not for human or veterinary use, clinical diagnosis, or as an API without appropriate regulatory qualification.

Physical Properties

The Product Data do not include physicochemical specifications. Do not assume values; verify on the item’s CoA.

Item-specific specifications

• Appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
• Melting point / Freezing point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point / Decomposition temp: Not specified for this item; refer to CoA/Spec Sheet.
• Density (g/mL): Not specified for this item; refer to CoA/Spec Sheet.
• Refractive index: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility profile: Not specified for this item; refer to CoA/Spec Sheet.
• pKa / pKb: Not specified for this item; refer to CoA/Spec Sheet.
• logP / logD: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (non–item-specific)

• If solid: determine polymorph and hydration state; perform DSC/TGA to assess melting/decomposition and residual solvent.
• If liquid: record density and refractive index at 20/25 °C for material tracking; check for phase separation or color change upon storage.
• Solubility should be experimentally profiled in water, PBS, common organics (MeOH, EtOH, DMSO, DMF, ACN) as relevant to the intended assay or synthesis.
• For sensitive analytes, measure UV–Vis and, where relevant, fluorescence spectra to understand photostability and assay cross-interference.

Quality and Grades

Grade and purity are not specified in the Product Data for this SKU. Confirm specification sheets for batch-specific quality metrics.

Item-specific quality fields

• Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
• Stabilizers/Inhibitors: Not specified for this item; refer to CoA/Spec Sheet.
• Residual solvents / elemental impurities: Not specified for this item; refer to CoA/Spec Sheet.

General guidance on grades (context)

• Analytical/Reagent grade: Suitable for most research uses; typical assay ≥98% with controlled inorganic/organic impurities.
• HPLC/LC–MS grade solvents/reagents: Low UV background, particulates, and metal content to minimize baseline noise and adducting.
• BioUltra/BioReagent grade (biochemical use): Emphasis on low endotoxin/bioburden, nuclease/protease-free status where relevant.
• GMP/Pharmacopeial grades (USP/EP/JP): Require compliance to monographs and quality systems; not implied for this product unless explicitly stated.

Best practices

• Request the current CoA to verify assay, identity (NMR/HRMS/IR/LC), water content (KF), and if applicable, endotoxin/bioburden.
• If stabilizers are present (e.g., BHT, ascorbate), consider downstream assay compatibility and removal strategies (e.g., SPE, recrystallization, dialysis).

Reaction and Applications

The Product Data do not disclose structure or functional groups, so specific synthetic or assay applications cannot be detailed for this item.

General considerations (choose those applicable once identity is verified)

• If the material is a small-molecule ligand or probe: evaluate binding in biochemical assays (e.g., enzyme inhibition, receptor binding) with appropriate controls.
• If it is a building block: map functional handles (halide, boronate, aldehyde, acid/amine) to standard transformations (e.g., cross-coupling, amide coupling, reductive amination).
• If it is a bioreagent (peptide, oligo, protein): follow established conjugation or assay protocols (e.g., NHS–ester labeling, click chemistry for alkyne/azide tags), observing buffer compatibility.

Tips

• Verify identity and purity by orthogonal methods (LC–MS, NMR, HRMS) before scale-up or critical assays.
• Establish stability-indicating methods (LC–UV/MS) to track degradation under heat, light, and pH stress.

Item-specific application notes

• Manufacturer-supplied application notes are not provided for this SKU; consult the product page updates or contact technical support for current usage recommendations.

Reaction Conditions

Specific reaction conditions cannot be proposed without knowledge of the compound’s structure and target transformation.

General guidance

• Use anhydrous, oxygen-free conditions for air/moisture-sensitive reactions; validate by Karl Fischer and dissolved oxygen measurements where critical.
• Choose solvent and base/acid systems based on functional-group compatibility; run small DoE matrices to bracket temperature (−78 to 120 °C as permitted by solvent) and stoichiometry.
• Monitor reactions with LC–MS/UPLC and, if needed, in situ FTIR/ReactIR; collect time–conversion profiles to inform scale-up.
• Typical workups: quench carefully (temperature control), phase-separate, wash, dry, and concentrate under reduced pressure. For unstable products, consider telescoping.

Yields and timelines

• Not specified for this item; consult literature after confirming identity and reaction class.

Safety and Handling

Authoritative safety information resides in the product’s SDS. The Product Data do not provide GHS classifications or hazard statements for this item.

Item-specific safety data

• Signal word: Not specified for this item; refer to SDS.
• GHS pictograms: Not specified for this item; refer to SDS.
• Hazard (H) statements / Precautionary (P) statements: Not specified for this item; refer to SDS.
• Incompatibilities: Not specified for this item; check SDS and functional-group chemistry once structure is confirmed.

General laboratory precautions (for research use only)

• Wear appropriate PPE: lab coat, safety glasses, and suitable chemical-resistant gloves (select per solvent/chemical permeation data).
• Handle powders in a fume hood or ventilated enclosure to minimize inhalation; handle liquids with splash protection.
• Avoid sources of ignition for flammable materials; segregate oxidizers, acids, bases, and reactive metals according to best practices.
• In case of skin/eye contact: rinse with water for ≥15 minutes and seek medical attention; if inhaled, move to fresh air; if ingested, do not induce vomiting—consult medical personnel. Refer to SDS for specific first-aid.
• Waste disposal: Collect according to local regulations; do not dispose to drain without authorization. Label waste with full identity once structure is verified.

Storage note

• Product Data indicate storage at room temperature; confirm any light/moisture sensitivity on the CoA/SDS and store accordingly (desiccant/amber as needed).

Solvent Selection

Without a confirmed structure or polarity data, solvent choice must be empirical and application-driven.

Practical approach

• Start with a binary panel: water/PBS, MeOH, EtOH, ACN, acetone, DMSO, DMF, and isopropanol. Screen solubility at room temperature and 37 °C.
• For biological assays, DMSO stock solutions (10–100 mM) are common; ensure final DMSO in assay ≤0.5–1% v/v unless your system tolerates more.
• If the compound is hydrophobic, cosolvent systems (DMSO→aqueous buffer with Tween-20/Pluronic F-127 at 0.01–0.1%) can aid dispersion; validate that surfactants do not interfere with the assay.
• If the compound is ionic or zwitterionic, adjust pH around putative pKa values (once known) to enhance solubility.

Documentation

• Record solvent lot, water content, and pH; filter solutions (0.2 µm) for cell-based or bioassay work where appropriate.

Note

• Item-specific solubility, dielectric constant, and partition data are not provided. For definitive guidance, consult the CoA/Spec Sheet and perform a small-scale solubility study.

Storage and Reconstitution

Item-specific storage and solution-preparation instructions are largely not provided in the Product Data.

Item-specific details

• Storage temperature: Room temperature (provided). Verify if protection from light/moisture is required on the CoA/SDS.
• Shipped in: Not specified for this item; refer to CoA/Spec Sheet.
• Form (solid/liquid) and appearance: Not specified for this item; refer to CoA/Spec Sheet.
• Reconstitution solvent: Not specified for this item; refer to CoA/Spec Sheet.

General guidance (until specific data are confirmed)

• If solid: Allow to equilibrate to room temperature before opening to avoid condensation; minimize headspace and reseal promptly. Use desiccant if hygroscopic.
• If liquid: Store tightly closed; purge with inert gas if air-sensitive compounds are suspected.
• Prepare stock solutions using high-purity solvents (e.g., anhydrous DMSO, water for molecular biology) and filter if needed (0.2 µm) for bioassays.
• Avoid repeated freeze–thaw cycles; aliquot stock solutions and store at recommended temperature (commonly −20 °C for DMSO stocks, if compatible).
• Label all containers with concentration, solvent, preparation date, and storage conditions.

Note

• For research use only. Consult the latest CoA/SDS for definitive storage and reconstitution instructions tailored to this SKU.

Structure and Identity

Brief overview: This listing (Sbb059609, CAS 851983-40-9) is supplied under the Life Science category, but detailed structural identifiers are not provided in the Product Data.

• CAS: 851983-40-9 (provided)
• PubChem CID: 2769382 (provided)
• InChIKey: 298507 (as provided; note: typical InChIKeys are 27-character hashed strings; please verify against CoA/SDS)
• SMILES: 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.

Structural features

• Functional groups, ring systems, and stereochemistry: Not specified for this item; refer to CoA/Spec Sheet.
• 2D depiction in words: Not possible to summarize without a confirmed structure.

Notes

• Where only registry identifiers are given, consult the latest Certificate of Analysis (CoA) or Safety Data Sheet (SDS) for definitive structure strings (SMILES/InChI) and empirical data.
• If using cheminformatics workflows, reconcile CAS/CID/InChIKey across databases before modeling or procurement sign-off.

Synthetic Utility

Synthetic roles depend on the presence of particular functional groups, which are not disclosed in the Product Data.

Potential roles once identity is verified (examples)

• Electrophiles/Nucleophiles: Participation in amide couplings, alkylations, acylations, or condensations.
• Cross-coupling handles: Aryl/vinyl halides, boronates, stannanes, or triflates for Suzuki–Miyaura, Buchwald–Hartwig, Negishi, or Sonogashira reactions.
• Redox-active motifs: Aldehydes/ketones (reductions/oxidations), nitro groups (reductions), or heteroarenes (C–H activation).
• Bioconjugation tags: Azides/alkynes for click chemistry, NHS/carboxylates for amide linkage, maleimides for thiol-selective labeling.

Recommendations

• Map reactivity via small-scale test reactions and monitor by LC–MS/NMR.
• Establish protecting-group strategies if multifunctional.
• Confirm absence/presence of stabilizers/inhibitors that may affect catalysis (e.g., BHT, amines).

Target Specificity

Target or antigen specificity is not provided. There is no evidence in the Product Data that this SKU is an antibody or affinity reagent.

Item-specific details

• Antigen/Target: Not specified for this item; refer to CoA/Spec Sheet.
• Species reactivity: Not specified for this item; refer to CoA/Spec Sheet.
• Clone/Isotype: Not applicable unless the product is an antibody; not specified.

Note

• If later identified as a biochemical probe or ligand, compile binding constants (Kd, IC50) and selectivity panels only after identity verification and assay validation.