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Substance Name: 3-Nitrobenzoic acid
RN: 121-92-6
UNII: H318ZW7612
InChIKey: AFPHTEQTJZKQAQ-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C7-H5-N-O4

Molecular Weight

  • 167.1195
 
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Names and Synonyms

Name of Substance

  • 3-Nitrobenzoic acid

Synonyms

  • 3-Nitrobenzoic acid
  • 4-27-00-07875 (Beilstein Handbook Reference)
  • AI3-09015
  • Benzoic acid, 3-nitro-
  • Benzoic acid, m-nitro-
  • BRN 0908644
  • CCRIS 2335
  • EINECS 204-508-5
  • HSDB 6028
  • m-Nitrobenzenecarboxylic acid
  • m-Nitrobenzoic acid
  • meta-Nitrobenzoic acid
  • Metanitrobenzoic acid
  • NSC 9801
  • UNII-H318ZW7612

Systematic Names

  • 3-Nitrobenzoic acid
  • Benzoic acid, 3-nitro-
  • Benzoic acid, m-nitro-
  • m-Nitrobenzoic acid

Registry Numbers

CAS Registry Number

  • 121-92-6

FDA UNII

  • H318ZW7612

Related Registry Number

  • 827-95-2 (hydrochloride salt)

System Generated Number

  • 0000121926

Structure Descriptors

InChI

1S/C7H5NO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4H,(H,9,10)

InChIKey

AFPHTEQTJZKQAQ-UHFFFAOYSA-N

Smiles

c1(cc(ccc1)[N+](=O)[O-])C(=O)O

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 610mg/kg (610mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

BEHAVIORAL: AGGRESSION
Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 160, Pg. 1097, 1966.
mouse LD50 intravenous 640mg/kg (640mg/kg) BEHAVIORAL: AGGRESSION

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 160, Pg. 1097, 1966.
mouse LD50 parenteral 1290mg/kg (1290mg/kg) BEHAVIORAL: AGGRESSION

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)
Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 160, Pg. 1097, 1966.
rat LD50 intraperitoneal 670mg/kg (670mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: AGGRESSION

BEHAVIORAL: EXCITEMENT
Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 160, Pg. 1097, 1966.
rat LD50 intravenous 680mg/kg (680mg/kg) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: AGGRESSION

BEHAVIORAL: EXCITEMENT
Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 160, Pg. 1097, 1966.
rat LD50 parenteral 1820mg/kg (1820mg/kg) BEHAVIORAL: AGGRESSION

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: EXCITEMENT
Comptes Rendus des Seances de la Societe de Biologie et de Ses Filiales. Vol. 160, Pg. 1097, 1966.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 141 deg C   EXP
pKa Dissociation Constant 3.46 (none) 25 EXP
log P (octanol-water) 1.83 (none)   EXP
Water Solubility 3580 mg/L 25 EXP
Vapor Pressure 3.71E-05 mm Hg 25 EST
Henry's Law Constant 3.79E-10 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 6.10E-13 cm3/molecule-sec 25 EST

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