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Substance Name: 4-Chloro-3-nitrobenzoic acid
RN: 96-99-1
UNII: 0MLZ915Q9K
InChIKey: DFXQXFGFOLXAPO-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C7-H4-Cl-N-O4

Molecular Weight

  • 201.565
 
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Names and Synonyms

Name of Substance

  • 4-Chloro-3-nitrobenzoic acid

Synonyms

  • 3-Nitro-4-chlorobenzoic acid
  • 4-09-00-01226 (Beilstein Handbook Reference)
  • 4-Chloro-3-nitrobenzoic acid
  • BRN 0783626
  • CCRIS 3126
  • EC 202-550-9
  • EINECS 202-550-9
  • Kyselina 4-chloro-3-nitrobenzoova
  • Kyselina 4-chloro-3-nitrobenzoova [Czech]
  • NSC 8440
  • UNII-0MLZ915Q9K

Systematic Names

  • 3-Nitro-4-chlorobenzoic acid
  • 4-Chloro-3-nitrobenzoic acid
  • Benzoic acid, 4-chloro-3-nitro-

Registry Numbers

CAS Registry Number

  • 96-99-1

FDA UNII

  • 0MLZ915Q9K

System Generated Number

  • 0000096991

Structure Descriptors

InChI

1S/C7H4ClNO4/c8-5-2-1-4(7(10)11)3-6(5)9(12)13/h1-3H,(H,10,11)

InChIKey

DFXQXFGFOLXAPO-UHFFFAOYSA-N

Smiles

c1(cc(ccc1Cl)C(O)=O)[N+](=O)[O-]

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 75mg/kg (75mg/kg)   Toxicology and Applied Pharmacology. Vol. 21, Pg. 315, 1972.
rat LD50 oral 3150mg/kg (3150mg/kg)   "Prehled Prumyslove Toxikologie; Organicke Latky," Marhold, J., Prague, Czechoslovakia, Avicenum, 1986Vol. -, Pg. 577, 1986.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 182.8 deg C   EXP
log P (octanol-water) 2.340 (none)   EST
Atmospheric OH Rate Constant 5.83E-13 cm3/molecule-sec 25 EST

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