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Substance Name: 4-Chlorobenzyl cyanide
RN: 140-53-4
UNII: K2K7AKZ2Z7
InChIKey: IVYMIRMKXZAHRV-UHFFFAOYSA-N

Molecular Formula

  • C8-H6-Cl-N

Molecular Weight

  • 151.5954
 
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Names and Synonyms

Name of Substance

  • 4-Chlorobenzyl cyanide

Synonyms

  • (4-Chlorophenyl)acetonitrile
  • 2-(4-Chlorophenyl)acetonitrile
  • 4-09-00-01676 (Beilstein Handbook Reference)
  • 4-Chlor-benzyl-cyanid
  • 4-Chlor-benzyl-cyanid [German]
  • 4-Chlorobenzeneacetonitrile
  • 4-Chlorobenzyl cyanide
  • AI3-05596
  • Benzeneacetonitrile, 4-chloro-
  • BRN 0971171
  • CCRIS 9100
  • EINECS 205-418-9
  • NSC 49108
  • p-Chlorobenzyl cyanide
  • p-Chlorophenylacetonitrile
  • UNII-K2K7AKZ2Z7

Systematic Names

  • 4-Chlorophenylacetonitrile
  • Acetonitrile, (p-chlorophenyl)-
  • Benzeneacetonitrile, 4-chloro-

Registry Numbers

CAS Registry Number

  • 140-53-4

FDA UNII

  • K2K7AKZ2Z7

System Generated Number

  • 0000140534

Structure Descriptors

InChI

1S/C8H6ClN/c9-8-3-1-7(2-4-8)5-6-10/h1-4H,5H2

InChIKey

IVYMIRMKXZAHRV-UHFFFAOYSA-N

Smiles

c1cc(ccc1CC#N)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 27mg/kg (27mg/kg) BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE
Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#07883,
rabbit LDLo skin 200mg/kg (200mg/kg) SKIN AND APPENDAGES (SKIN): HAIR: OTHER

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
National Technical Information Service. Vol. OTS0546502,
rat LD50 oral 50mg/kg (50mg/kg)   National Technical Information Service. Vol. OTS0546502,
rat LD50 oral 50mg/kg (50mg/kg) LUNGS, THORAX, OR RESPIRATION: DYSPNEA

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0546502,
rat LDLo unreported 150mg/kg (150mg/kg)   Biochemical Pharmacology. Vol. 14, Pg. 1325, 1965.

Physical Properties

Physical Property Value Units Temp (deg C) Source
log P (octanol-water) 2.47 (none)   EXP
Water Solubility 315 mg/L 25 EST
Vapor Pressure 0.013 mm Hg 25 EST
Henry's Law Constant 1.83E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 9.89E-13 cm3/molecule-sec 25 EST

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