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Substance Name: 3-Aminobenzonitrile
RN: 2237-30-1
UNII: 15V3CW939X
InChIKey: NJXPYZHXZZCTNI-UHFFFAOYSA-N

Classification Code

  • Mutation Data

Molecular Formula

  • C7-H6-N2

Molecular Weight

  • 118.1384
 
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Names and Synonyms

Name of Substance

  • 3-Aminobenzonitrile

Synonyms

  • 3-Aminobenzonitrile
  • 3-Cyanoaniline
  • 4-14-00-01095 (Beilstein Handbook Reference)
  • BRN 0636498
  • EINECS 218-800-5
  • m-Aminobenzonitrile
  • m-Anthranilonitrile
  • m-Cyanoaniline
  • NSC 7626
  • UNII-15V3CW939X

Systematic Names

  • 3-Aminobenzonitrile
  • Benzonitrile, 3-amino- (9CI)
  • Benzonitrile, m-amino-

Registry Numbers

CAS Registry Number

  • 2237-30-1

FDA UNII

  • 15V3CW939X

System Generated Number

  • 0002237301

Structure Descriptors

InChI

1S/C7H6N2/c8-5-6-2-1-3-7(9)4-6/h1-4H,9H2

InChIKey

NJXPYZHXZZCTNI-UHFFFAOYSA-N

Smiles

Nc1cccc(c1)C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
bird - wild LD50 oral 562mg/kg (562mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.
quail LD50 oral 562mg/kg (562mg/kg)   Archives of Environmental Contamination and Toxicology. Vol. 12, Pg. 355, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 54.3 deg C   EXP
Boiling Point 289 deg C   EXP
pKa Dissociation Constant 2.748 (none) 25 EXP
log P (octanol-water) 1.07 (none)   EXP
Water Solubility 8000 mg/L 20 EXP
Vapor Pressure 8.87E-03 mm Hg 25 EST
Henry's Law Constant 1.84E-08 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.41E-11 cm3/molecule-sec 25 EST

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