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Substance Name: Thiocyanic acid, chloromethyl ester
RN: 3268-79-9
InChIKey: UXUCVNXUWOLPRU-UHFFFAOYSA-N

Molecular Formula

  • C2-H2-Cl-N-S

Molecular Weight

  • 107.564
 
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Names and Synonyms

Synonyms

  • 2-03-00-00124 (Beilstein Handbook Reference)
  • BRN 1098487
  • Chloromethyl thiocyanate
  • Chloromethylthiocyanate
  • Chloromethylthiocyanogen
  • EINECS 221-883-0
  • NSC 96962

Systematic Names

  • Chloromethyl thiocyanate
  • Thiocyanic acid, chloromethyl ester

Registry Numbers

CAS Registry Number

  • 3268-79-9

System Generated Number

  • 0003268799

Structure Descriptors

InChI

1S/C2H2ClNS/c3-1-5-2-4/h1H2

InChIKey

UXUCVNXUWOLPRU-UHFFFAOYSA-N

Smiles

C(#N)SCCl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
mouse LD50 intraperitoneal 9572ug/kg (9.572mg/kg)   Pesticide Biochemistry and Physiology. Vol. 2, Pg. 95, 1972.
mouse LD50 intravenous 5600ug/kg (5.6mg/kg)   U.S. Army Armament Research & Development Command, Chemical Systems Laboratory, NIOSH Exchange Chemicals. Vol. NX#03775,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 185 deg C   EXP
log P (octanol-water) 0.980 (none)   EST
Atmospheric OH Rate Constant 2.77E-12 cm3/molecule-sec 25 EST

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