chempirical

Dichloroacetic acid

C2H2Cl2O2CAS 79-43-6128.94 g/mol

Open in Covalent MOL file
OHOClCl
Alkyl halideCarboxylic acid

Properties

Molecular formula
C2H2Cl2O2
Molar mass
128.94 g/mol
Exact mass
127.9432 Da
Density
1.563 g/mL (at 20 °C)
Melting point
13.5 °C
Boiling point
193–194 °C
pKa
1.26
Flash point
113 °C (closed cup)
Water solubility
miscible
logP
0.87Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Environmental Hazard (GHS09)

Harmonised EU classification (CLP Annex VI), via PubChem.

Precautionary statements

P260, P264, P273, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P391, P405, P501

Identifiers

CAS number
79-43-6
SMILES
O=C(O)C(Cl)Cl
InChIKey
JXTHNDFMNIQAHM-UHFFFAOYSA-N
InChI
InChI=1S/C2H2Cl2O2/c3-1(4)2(5)6/h1H,(H,5,6)

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

11 names
  • Acetic acid, 2,2-dichloro-
  • Acetic acid, dichloro-
  • 2,2-Dichloroacetic acid
  • Dichloracetic acid
  • Dichlorethanoic acid
  • DKhUK
  • DCA
  • Dichloroethanoic acid
  • DCA (acid)
  • NSC 2654
  • DCAA

Reactions

Work with Dichloroacetic acid

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Diisopropylammonium dichloroacetate660-27-5Salt Sodium dichloroacetate2156-56-1Salt

Similar compounds

1,2,3,4,5,6-Cyclohexanehexacarboxylic acid2216-84-450 % similar (S)-(-)-2-Chloropropionic acid29617-66-150 % similar Bromochloroacetic acid5589-96-850 % similar 2-Chloropropionic acid598-78-750 % similar (R)-(+)-2-Chloropropionic acid7474-05-750 % similar (2S)-2-Chloro-3-methylbutanoic acid26782-74-146 % similar 3-Chlorocyclobutane-1-carboxylic acid35207-71-746 % similar 2,3-Dichloropropionic acid565-64-046 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

Chloromethyl chloroformate22128-62-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia