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Substance Name: Benzoic acid, 2-((cyanomethyl)amino)-
RN: 28354-19-0
InChIKey: VYPFMCZCVQRZQJ-UHFFFAOYSA-N

Classification Code

  • Drug / Therapeutic Agent

Molecular Formula

  • C9-H8-N2-O2

Molecular Weight

  • 176.174
 
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Names and Synonyms

Synonyms

  • 2-((Cyanomethyl)amino)benzoic acid
  • 2-14-00-00225 (Beilstein Handbook Reference)
  • BRN 3262774

Systematic Name

  • Benzoic acid, 2-((cyanomethyl)amino)-

Registry Numbers

CAS Registry Number

  • 28354-19-0

System Generated Number

  • 0028354190

Structure Descriptors

InChI

1S/C9H8N2O2/c10-5-6-11-8-4-2-1-3-7(8)9(12)13/h1-4,11H,6H2,(H,12,13)

InChIKey

VYPFMCZCVQRZQJ-UHFFFAOYSA-N

Smiles

c1(C(=O)O)c(NCC#N)cccc1

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral > 2025mg/kg (2025mg/kg)   Farmaco, Edizione Scientifica. Vol. 38, Pg. 847, 1983.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 1.8 (none)   EXP
Water Solubility 906 mg/L 25 EST
Vapor Pressure 6.42E-06 mm Hg 25 EST
Henry's Law Constant 3.49E-14 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.80E-11 cm3/molecule-sec 25 EST

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