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Substance Name: Dichloroacetic acid
RN: 79-43-6
UNII: 9LSH52S3LQ
InChIKey: JXTHNDFMNIQAHM-UHFFFAOYSA-N

Note

  • A derivative of ACETIC ACID that contains two CHLORINE atoms attached to its methyl group.

Molecular Formula

  • C2-H2-Cl2-O2

Molecular Weight

  • 128.942
 

Classification Codes

Classification Codes

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

Superlist Classification Codes

  • Overall Carcinogenic Evaluation: Group 3
  • TWA 0.5 ppm; skin; Confirmed animal carcinogen with unknown relevance to humans
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Names and Synonyms

Name of Substance

  • Dichloroacetic acid

MeSH Heading

  • Dichloroacetic acid

Synonyms

  • 2,2-Dichloroacetic acid
  • 4-02-00-00498 (Beilstein Handbook Reference)
  • AI3-18370
  • Bichloracetic acid
  • BRN 1098596
  • CCRIS 4016
  • DCA (acid)
  • Dichloracetic acid
  • Dichlorethanoic acid
  • Dichloroacetic acid
  • Dichloroacetic acid (IUPAC)
  • Dichloroethanoic acid
  • EINECS 201-207-0
  • HSDB 6894
  • Kyselina dichloroctova
  • Kyselina dichloroctova [Czech]
  • NSC 2654
  • UNII-9LSH52S3LQ
  • Urner's liquid

Systematic Names

  • Acetic acid, 2,2-dichloro-
  • Acetic acid, dichloro-
  • Dichloracetic acid
  • Dichloroacetic acid

Superlist Names

  • Dichloroacetic acid
  • Dichloroacetic acid [UN1764] [Corrosive]
  • UN1764

Registry Numbers

CAS Registry Number

  • 79-43-6

FDA UNII

  • 9LSH52S3LQ

Other Registry Number

  • 42428-47-7

Related Registry Number

  • 13425-80-4 (Parent)

System Generated Number

  • 0000079436

Structure Descriptors

InChI

1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

InChIKey

JXTHNDFMNIQAHM-UHFFFAOYSA-N

Smiles

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

Toxicity

Organism Test Type Route Reported Dose (Normalized Dose) Effect Source
rabbit LD50 skin 510uL/kg (0.51mL/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.
rat LD50 oral 2820mg/kg (2820mg/kg)   AMA Archives of Industrial Hygiene and Occupational Medicine. Vol. 4, Pg. 119, 1951.

Physical Properties

Physical Property Value Units Temp (deg C) Source
Melting Point 13.5 deg C   EXP
Boiling Point 194 deg C   EXP
pKa Dissociation Constant 1.26 (none)   EXP
log P (octanol-water) 0.92 (none)   EXP
Water Solubility 1.00E+06 mg/L 20 EXP
Vapor Pressure 0.179 mm Hg 25 EXP
Henry's Law Constant 3.52E-07 atm-m3/mole 25 EST
Atmospheric OH Rate Constant 7.30E-13 cm3/molecule-sec 25 EST

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