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Substance Name: Benzenepropanenitrile
RN: 645-59-0
UNII: H2Y1JYN13Q
InChIKey: ACRWYXSKEHUQDB-UHFFFAOYSA-N

Molecular Formula

  • C9-H9-N

Molecular Weight

  • 131.177
 
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Names and Synonyms

Name of Substance

  • Benzenepropanenitrile

Synonyms

  • (2-Cyanoethyl)benzene
  • 2-Phenylethyl cyanide
  • 3-Phenylpropanenitrile
  • 3-Phenylpropionitrile
  • 4-09-00-01764 (Beilstein Handbook Reference)
  • AI3-23733
  • Benzenepropionitrile
  • BRN 0636348
  • EINECS 211-447-8
  • Hydrocinnamique nitrile
  • Hydrocinnamique nitrile [French]
  • Hydrocinnamonitrile
  • NSC 16936
  • Phenethyl cyanide
  • Phenylpropionitrile
  • UNII-H2Y1JYN13Q

Systematic Names

  • 3-Phenylpropiononitrile
  • Benzenepropanenitrile
  • Hydrocinnamonitrile

Registry Numbers

CAS Registry Number

  • 645-59-0

FDA UNII

  • H2Y1JYN13Q

System Generated Number

  • 0000645590

Structure Descriptors

InChI

1S/C9H9N/c10-8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7H2

InChIKey

ACRWYXSKEHUQDB-UHFFFAOYSA-N

Smiles

c1(ccccc1)CCC#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LDLo subcutaneous 150mg/kg (150mg/kg)   Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911.
mouse LD50 oral 116mg/kg (116mg/kg)   Archives of Toxicology. Vol. 55, Pg. 47, 1984.
rabbit LDLo intravenous 39mg/kg (39mg/kg)   Comptes Rendus Hebdomadaires des Seances, Academie des Sciences. Vol. 153, Pg. 895, 1911.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1 deg C   EXP
Boiling Point 261 deg C   EXP
log P (octanol-water) 1.72 (none)   EXP
Water Solubility 1680 mg/L 25 EST
Vapor Pressure 0.031 mm Hg 25 EST
Henry's Law Constant 3.27E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.18E-12 cm3/molecule-sec 25 EST

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