Chloroacetic acid

C₂H₃ClO₂CAS 79-11-894.49 g/mol

Open in Covalent MOL file

Alkyl halide Carboxylic acid

Properties

Molecular formula: C₂H₃ClO₂
Molar mass: 94.49 g/mol
Exact mass: 93.9822 Da
Density: 1.4043 g/mL (at 40 °C)
Melting point: 63 °C
Boiling point: 189 °C
pKa: 2.87
Flash point: 126 °C (closed cup)
Water solubility: ≥ 100 g/L (20 °C)
logP: 0.31Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Danger

H301 Toxic if swallowedAcute toxicity, oral
H311 Toxic in contact with skinAcute toxicity, dermal
H314 Causes severe skin burns and eye damageSkin corrosion/irritation
H331 Toxic if inhaledAcute toxicity, inhalation
H400 Very toxic to aquatic lifeHazardous to the aquatic environment, acute hazard

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

Precautionary statements

P260, P261, P262, P264, P270, P271, P273, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P361+P364, P363, P391, P403+P233, P405, P501

Identifiers

CAS number

79-11-8

SMILES

O=C(O)CCl

InChIKey

FOCAUTSVDIKZOP-UHFFFAOYSA-N

InChI

InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)

Weigh it out

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

Names and synonyms

13 names · show all

Acetic acid, 2-chloro-
Acetic acid, chloro-
2-Chloroacetic acid
Chloracetic acid
Chloroethanoic acid
α-Chloroacetic acid
Monochloroacetic acid
Monochloroethanoic acid
MKhUK
MCA
NSC 142
NSC 42970
MCAA

Work with Chloroacetic 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.

Sodium chloroacetate3926-62-3Salt

Similar compounds

3-Chloropropionic acid107-94-852 % similar N-Chloroacetylglycine6319-96-652 % similar Succinic acid110-15-650 % similar Malonic acid141-82-250 % similar 4-Chlorobutanoic acid627-00-948 % similar 5-Chloropentanoic acid1119-46-646 % similar β-Alanine107-95-945 % similar Glutaric acid110-94-145 % similar

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

Same formula

Methyl chloroformate79-22-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia