1,3-Dinitrobenzene-d₄ - ≥98 atom% D,≥98% , CAS No.54247-05-1

CAS: 54247-05-1 Cat. No.: D472025 Formula: C₆D₄(NO₂)₂ Molecular Weight: 172.13 EC Number: 693-058-7

GRADE & PURITY ≥98 atom% D,≥98%

Synonyms

1,3-Dinitro(~2~H_4_)benzene | 1,3-Dinitrobenzene-d4 | m-Dinitrobenzene-d4 | D98258 | 1,3-Dinitrobenzene D4 | 1,2,3,5-tetradeuterio-4,6-dinitrobenzene | AKOS015889100 | 1,3-Dinitrobenzene-d4, 98 atom % D | Benzene-1,2,3,5-d4, 4,6-dinitro-; Benzene-1,2,3,5-

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

1,3-Dinitro(~2~H_4_)benzene | 1,3-Dinitrobenzene-d4 | m-Dinitrobenzene-d4 | D98258 | 1,3-Dinitrobenzene D4 | 1,2,3,5-tetradeuterio-4,6-dinitrobenzene | AKOS015889100 | 1,3-Dinitrobenzene-d4, 98 atom % D | Benzene-1,2,3,5-d4, 4,6-dinitro-; Benzene-1,2,3,5-

Specifications & Purity

≥98 atom% D,≥98%

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98 atom% D,≥98%

Names and Identifiers

• Pubchem Sid: 504757732
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504757732
• Canonical Smiles: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 1,2,3,5-tetradeuterio-4,6-dinitrobenzene
• InChIKey: WDCYWAQPCXBPJA-RHQRLBAQSA-N
• INCHI: 1S/C6H4N2O4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H/i1D,2D,3D,4D
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])[N+](=O)[O-])[2H])[N+](=O)[O-])[2H]
• UN Number: 3443
• Molecular Weight: 172.13
• 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
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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
• Description: 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

Chemical and Physical Properties

• Sensitivity: Hygroscopic
• Flash Point(°F): 302.0 °F - closed cup
• Flash Point(°C): 150.00 °C - closed cup
• Boil Point(°C): 297℃ (lit.)
• Melt Point(°C): 88-90℃ (lit.)
• Molecular Weight: 172.130 g/mol
• XLogP3: 1.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 172.042 Da
• Monoisotopic Mass: 172.042 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 175.000
• Isotope Atom Count: 4
• 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

Frequently Asked Questions

What is the purity of this product?

This product is isotopically enriched to ≥98 atom% deuterium. Isotopic enrichment is a separate specification from chemical purity — a labelled compound has both. This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 54247-05-1, the molecular formula is C6D4N2O4, and the molecular weight is 172.13 g/mol. InChIKey WDCYWAQPCXBPJA-RHQRLBAQSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.