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Substance Name: Dichloroacetonitrile
RN: 3018-12-0
UNII: O0L64V63M9
InChIKey: STZZWJCGRKXEFF-UHFFFAOYSA-N

Note

  • By-product of water chlorination.

Molecular Formula

  • C2-H-Cl2-N

Molecular Weight

  • 109.943
 

Classification Codes

Classification Codes

  • Mutation Data
  • Reproductive Effect
  • Tumor Data

Superlist Classification Code

  • Overall Carcinogenic Evaluation: Group 3
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Names and Synonyms

Name of Substance

  • Dichloroacetonitrile

Synonyms

  • 4-02-00-00506 (Beilstein Handbook Reference)
  • Acetonitrile, dichloro-
  • BRN 1739029
  • CCRIS 942
  • Dichloroacetonitrile
  • Dichloromethyl cyanide
  • EINECS 221-159-4
  • HSDB 6861
  • NSC 60511
  • UNII-O0L64V63M9

Systematic Names

  • Acetonitrile, dichloro-
  • Dichloroacetonitrile

Superlist Name

  • Dichloroacetonitrile

Registry Numbers

CAS Registry Number

  • 3018-12-0

FDA UNII

  • O0L64V63M9

System Generated Number

  • 0003018120

Structure Descriptors

InChI

1S/C2HCl2N/c3-2(4)1-5/h2H

InChIKey

STZZWJCGRKXEFF-UHFFFAOYSA-N

Smiles

C(C#N)(Cl)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 oral 270mg/kg (270mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
EHP, Environmental Health Perspectives. Vol. 69, Pg. 183, 1986.
rat LD50 oral 330mg/kg (330mg/kg) BEHAVIORAL: COMA

BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY)

LUNGS, THORAX, OR RESPIRATION: RESPIRATORY DEPRESSION
EHP, Environmental Health Perspectives. Vol. 69, Pg. 183, 1986.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 112.5 deg C   EXP
log P (octanol-water) 0.290 (none)   EST
Water Solubility 3.35E+04 mg/L 25 EST
Vapor Pressure 2.820 mm Hg 25 EST
Henry's Law Constant 3.79E-06 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 5.32E-14 cm3/molecule-sec 25 EST

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