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Substance Name: Trichloroacetonitrile
RN: 545-06-2
UNII: 6397DL8869
InChIKey: DRUIESSIVFYOMK-UHFFFAOYSA-N

Note

  • Radical trapping agent.

Molecular Formula

  • C2-Cl3-N

Molecular Weight

  • 144.388
 

Classification Codes

Classification Codes

  • Agricultural Chemical
  • Fungicide, Bactericide, Wood Preservative
  • Insecticide
  • Mutation Data
  • Reproductive Effect
  • Skin / Eye Irritant
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms

Name of Substance

  • Trichloroacetonitrile

Synonyms

  • 4-02-00-00524 (Beilstein Handbook Reference)
  • AI3-28759
  • BRN 0605572
  • CCRIS 2671
  • Cyanotrichloromethane
  • EINECS 208-885-7
  • HSDB 7618
  • Nitrile trichloracetique
  • Nitrile trichloracetique [French]
  • NSC 66405
  • Trichlor-acetonitril
  • Trichlor-acetonitril [German]
  • Trichlormethylkyanid
  • Trichlormethylkyanid [Czech]
  • Trichloroacetonitrile
  • Trichloroethanenitrile
  • Trichloromethyl cyanide
  • Trichloromethylnitrile
  • Trichlouracetonitril
  • Trichlouracetonitril [Dutch]
  • Tritox
  • UNII-6397DL8869

Systematic Names

  • Acetonitrile, 2,2,2-trichloro-
  • Acetonitrile, trichloro-
  • Trichloroacetonitrile

Superlist Name

  • Trichloroacetonitrile

Registry Numbers

CAS Registry Number

  • 545-06-2

FDA UNII

  • 6397DL8869

System Generated Number

  • 0000545062

Structure Descriptors

InChI

InChI=1S/C2Cl3N/c3-2(4,5)1-6

InChIKey

DRUIESSIVFYOMK-UHFFFAOYSA-N

Smiles

ClC(Cl)(Cl)C#N

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
guinea pig LCLo inhalation 311ppm/5H (311ppm) SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 235, 1949.
mouse LD50 intravenous 56mg/kg (56mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#06416,
rabbit LCLo inhalation 311ppm/5H (311ppm) BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

SENSE ORGANS AND SPECIAL SENSES: LACRIMATION: EYE

LUNGS, THORAX, OR RESPIRATION: DYSPNEA
Journal of Industrial Hygiene and Toxicology. Vol. 31, Pg. 235, 1949.
rabbit LD50 skin 900uL/kg (0.9mL/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
rat LCLo inhalation 250ppm/4H (250ppm)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.
rat LD50 oral 250mg/kg (250mg/kg)   American Industrial Hygiene Association Journal. Vol. 23, Pg. 95, 1962.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point -4.20E+01 deg C   EXP
Boiling Point 85.7 deg C   EXP
log P (octanol-water) 2.09 (none)   EXP
Water Solubility 715 mg/L 25 EST
Vapor Pressure 74.1 mm Hg 25 EXP
Henry's Law Constant 1.34E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 0.0 cm3/molecule-sec 25 EST

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