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Substance Name: o-Tolunitrile
RN: 529-19-1
UNII: 3048F2A3KT
InChIKey: NWPNXBQSRGKSJB-UHFFFAOYSA-N

Molecular Formula

  • C8-H7-N

Molecular Weight

  • 117.1503
 
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Names and Synonyms

Name of Substance

  • o-Tolunitrile

Synonyms

  • 1-Methyl-2-cyanobenzene
  • 2-Cyanotoluene
  • 2-Methylbenzenecarbonitrile
  • 2-Methylbenzonitrile
  • 2-Toluenkarbonitril
  • 2-Toluenkarbonitril [Czech]
  • AI3-17128
  • Benzonitrile, 2-methyl-
  • CCRIS 1286
  • EINECS 208-451-7
  • NSC 66549
  • o-Cyanotoluene
  • o-Methylbenzonitrile
  • o-Toluic nitrile
  • o-Tolunitrile
  • o-Toluonitrile
  • o-Tolylnitrile
  • UNII-3048F2A3KT

Systematic Names

  • Benzonitrile, 2-methyl-
  • o-Tolunitrile
  • o-Toluonitrile

Registry Numbers

CAS Registry Number

  • 529-19-1

FDA UNII

  • 3048F2A3KT

System Generated Number

  • 0000529191

Structure Descriptors

InChI

1S/C8H7N/c1-7-4-2-3-5-8(7)6-9/h2-5H,1H3

InChIKey

NWPNXBQSRGKSJB-UHFFFAOYSA-N

Smiles

Cc1ccccc1C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
frog LDLo subcutaneous 800mg/kg (800mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: TREMOR

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.
mouse LD50 intraperitoneal 700mg/kg (700mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.
rabbit LDLo subcutaneous 618mg/kg (618mg/kg) PERIPHERAL NERVE AND SENSATION: SPASTIC PARALYSIS WITH OR WITHOUT SENSORY CHANGE

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD
Archives Internationales de Pharmacodynamie et de Therapie. Vol. 5, Pg. 161, 1899.
rat LD50 oral 3200mg/kg (3200mg/kg)   Zentralblatt fuer Arbeitsmedizin und Arbeitsschutz. Vol. 19, Pg. 225, 1969.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -1.35E+01 deg C   EXP
Boiling Point 205 deg C   EXP
log P (octanol-water) 2.21 (none)   EXP
Water Solubility 724 mg/L 25 EST
Henry's Law Constant 5.74E-05 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 1.03E-12 cm3/molecule-sec 25 EST

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