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Substance Name: 3,4-Dinitrobenzoic acid
RN: 528-45-0
UNII: 0L3N4T0GPD
InChIKey: OMVRRHJJQILIJX-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C7-H4-N2-O6

Molecular Weight

  • 212.117
 
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Names and Synonyms

Name of Substance

  • 3,4-Dinitrobenzoic acid

Synonyms

  • 3,4-Dinitrobenzoic acid
  • 4-09-00-01242 (Beilstein Handbook Reference)
  • BRN 2055333
  • CCRIS 3128
  • EINECS 208-433-9
  • NSC 60713
  • UNII-0L3N4T0GPD

Systematic Names

  • 3,4-Dinitrobenzioc acid
  • 3,4-Dinitrobenzoic acid
  • Benzoic acid, 3,4-dinitro-

Registry Numbers

CAS Registry Number

  • 528-45-0

FDA UNII

  • 0L3N4T0GPD

System Generated Number

  • 0000528450

Structure Descriptors

InChI

1S/C7H4N2O6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3H,(H,10,11)

InChIKey

OMVRRHJJQILIJX-UHFFFAOYSA-N

Smiles

c1(c(ccc(c1)C(O)=O)[N+](=O)[O-])[N+](=O)[O-]

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 166 deg C   EXP
pKa Dissociation Constant 2.82 (none) 25 EXP
log P (octanol-water) 1.510 (none)   EST
Water Solubility 6700 mg/L 25 EXP
Vapor Pressure 1.41E-06 mm Hg 25 EST
Henry's Law Constant 1.69E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.28E-13 cm3/molecule-sec 25 EST

Physical property data is provided to ChemIDplus by SRC, Inc.