chempirical

2-Chloropropionic acid

C3H5ClO2CAS 598-78-7108.52 g/mol

Open in Covalent MOL file
ClOOH
Alkyl halideCarboxylic acid

Properties

Molecular formula
C3H5ClO2
Molar mass
108.52 g/mol
Exact mass
107.9978 Da
Density
1.2585 g/mL (at 20 °C)
Melting point
−12.1 °C
Boiling point
186 °C
pKa
2.8
Flash point
106 °C (closed cup)
Water solubility
miscible
logP
0.70Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
1

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

Harmonised EU classification (CLP Annex VI, index 607-139-00-1), via PubChem.

Precautionary statements

P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, P501

Identifiers

CAS number
598-78-7
SMILES
CC(Cl)C(=O)O
InChIKey
GAWAYYRQGQZKCR-UHFFFAOYSA-N
InChI
InChI=1S/C3H5ClO2/c1-2(4)3(5)6/h2H,1H3,(H,5,6)

Weigh it out

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

Names and synonyms

14 names · show all
  • Propanoic acid, 2-chloro-
  • Propionic acid, 2-chloro-
  • Propionic acid, α-chloro-
  • 2-Chloropropanoic acid
  • α-Chloropropionic acid
  • DL-2-Chloropropionic acid
  • (RS)-2-Chloropropionic acid
  • (±)-α-Chloropropanoic acid
  • (±)-2-Chloropropionic acid
  • (RS)-α-Chloropropionic acid
  • (±)-2-Chloropropanoic acid
  • NSC 173
  • NSC 401806
  • (RS)-2-Chloropropanoic acid

Work with 2-Chloropropionic 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.

(S)-(-)-2-Chloropropionic acid29617-66-1Defined stereoisomer (R)-(+)-2-Chloropropionic acid7474-05-7Defined stereoisomer

Similar compounds

(2S)-2-Chloro-3-methylbutanoic acid26782-74-152 % similar Methylmalonic acid516-05-250 % similar Isobutyric acid79-31-250 % similar Dichloroacetic acid79-43-650 % similar (S)-2-Chloro-4-methyl-N-valeric acid28659-81-646 % similar Diisopropylammonium dichloroacetate660-27-546 % similar D-Lactic acid10326-41-746 % similar Poly[(+)-lactic acid]106989-11-146 % similar

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

Same formula

3-Chloropropionic acid107-94-8 Methoxyacetyl chloride38870-89-2 Ethyl chloroformate541-41-3 Methyl chloroacetate96-34-4

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia