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Substance Name: 4-Chloro-3,5-dinitrobenzoate
RN: 118-97-8
InChIKey: PCTFIHOVQYYAMH-UHFFFAOYSA-N

Note

  • Binds to cytochrome c; used chlorobenzoates because the chlorine is the reactive group.

Molecular Formula

  • C7-H3-Cl-N2-O6

Molecular Weight

  • 246.5617
 
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Names and Synonyms

Name of Substance

  • 4-Chloro-3,5-dinitrobenzoate

Synonyms

  • 3,5-Dinitro-4-chlorobenzoic acid
  • 4-Chloro-3,5-dinitrobenzoic acid
  • EINECS 204-290-1
  • NSC 76583

Systematic Names

  • 4-Chloro-3,5-dinitrobenzoic acid
  • Benzoic acid, 4-chloro-3,5-dinitro-

Registry Numbers

CAS Registry Number

  • 118-97-8

System Generated Number

  • 0000118978

Structure Descriptors

InChI

1S/C7H3ClN2O6/c8-6-4(9(13)14)1-3(7(11)12)2-5(6)10(15)16/h1-2H,(H,11,12)

InChIKey

PCTFIHOVQYYAMH-UHFFFAOYSA-N

Smiles

c1c(cc(c(c1[N+](=O)[O-])Cl)[N+](=O)[O-])C(=O)O

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 161.5 deg C   EXP
log P (octanol-water) 2.5 (none)   EXP
Water Solubility 73.8 mg/L 25 EST
Vapor Pressure 3.18E-07 mm Hg 25 EST
Henry's Law Constant 1.25E-12 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.21E-13 cm3/molecule-sec 25 EST

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