1,3-Dinitrobenzene

Synonyms: 1,3-Dinitrobenzene,"M-dinitrobenzene", "2,4-Dinitrobenzene", "Benzene, 1,3-dinitro-", "meta-Dinitrobenzene", "1,3-Dinitrobenzol", "Dinitrobenzene", "m-DNB", "DINITROPHENYLENE", "3-dinitrobenzene"

Source: 1,3-dinitrobenzene is used in organic synthesis and as a camphor substitute for cellulose nitrate.

Identifiers:

IUPAC Name: 1,3-dinitrobenzene
CAS Number: 99-65-0
PubChem ID: 7452
InChiKey: WDCYWAQPCXBPJA-UHFFFAOYSA-N
Canonical SMILES: C1=CC(=CC(=C1)[N+](=O)[O-])[N+](=O)[O-]

Structural Properties:

Molecular Formula: C₆H₄N₂O₄
Molecular Weight: 168,110

Pharmacophore Features:

Number of bond donors: 0
Number of bond acceptors: 4
Number of atoms different from hydrogen: 12

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Evidence Supporting This Chemical as an Emerging Contaminant

Richardson, S. D., & Ternes, T. A. (2005). Water analysis: emerging contaminants and current issues. Analytical chemistry, 77(12), 3807-3838.

External Links

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2D-structure

3D-structure