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Substance Name: Isopropyl trichloroacetate
RN: 3974-99-0
UNII: 495Q31K6FH
InChIKey: JYXIYFNAIFVCAN-UHFFFAOYSA-N

Molecular Formula

  • C5-H7-Cl3-O2

Molecular Weight

  • 205.467
 
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Names and Synonyms

Name of Substance

  • Isopropyl trichloroacetate

Synonyms

  • 1-Methylethyl trichloroacetate
  • AI3-32469
  • Caswell No. 513
  • EINECS 223-604-8
  • EPA Pesticide Chemical Code 076802
  • Isopropyl trichloroacetate
  • NSC 50959
  • UNII-495Q31K6FH

Systematic Names

  • Acetic acid, 2,2,2-trichloro-, 1-methylethyl ester
  • Acetic acid, trichloro-, 1-methylethyl ester
  • Acetic acid, trichloro-, isopropyl ester (6CI,7CI,8CI)
  • Isopropyl trichloroacetate

Registry Numbers

CAS Registry Number

  • 3974-99-0

FDA UNII

  • 495Q31K6FH

System Generated Number

  • 0003974990

Structure Descriptors

InChI

1S/C5H7Cl3O2/c1-3(2)10-4(9)5(6,7)8/h3H,1-2H3

InChIKey

JYXIYFNAIFVCAN-UHFFFAOYSA-N

Smiles

O=C(OC(C)C)C(Cl)(Cl)Cl

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD skin > 7500uL/kg (7.5mL/kg)   National Technical Information Service. Vol. OTS0545852,
rat LD50 oral 3120uL/kg (3.12mL/kg) GASTROINTESTINAL: CHANGES IN STRUCTURE OR FUNCTION OF SALIVARY GLANDS

BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD

BEHAVIORAL: ATAXIA
National Technical Information Service. Vol. OTS0545852,

Physical Properties

Physical Property Value Units Temp (deg C) Source
Boiling Point 175 deg C   EXP
log P (octanol-water) 2.640 (none)   EST
Atmospheric OH Rate Constant 1.03E-12 cm3/molecule-sec 25 EST

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