Methyl chloroacetate

C₃H₅ClO₂CAS 96-34-4108.52 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₃H₅ClO₂
Molar mass: 108.52 g/mol
Exact mass: 107.9978 Da
Density: 1.238 g/mL (at 20 °C)
Melting point: −32.1 °C
Boiling point: 129.5 °C
Flash point: 57 °C (open cup)
Water solubility: 52 g/L (19.8 °C)
logP: 0.40Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Danger

H226 Flammable liquid and vaporFlammable liquids
H301 Toxic if swallowedAcute toxicity, oral
H315 Causes skin irritationSkin corrosion/irritation
H318 Causes serious eye damageSerious eye damage/eye irritation
H331 Toxic if inhaledAcute toxicity, inhalation
H335 May cause respiratory irritationSpecific target organ toxicity, single exposure; Respiratory tract irritation

Harmonised EU classification (CLP Annex VI, index 607-205-00-X), via PubChem.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P332+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

96-34-4

SMILES

COC(=O)CCl

InChIKey

QABLOFMHHSOFRJ-UHFFFAOYSA-N

InChI

InChI=1S/C3H5ClO2/c1-6-3(5)2-4/h2H2,1H3

Weigh it out

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

Names and synonyms

10 names

Methyl monochloroacetate
Monochloroacetic acid methyl ester
Methyl monochloracetate
Methyl α-chloroacetate
Methyl 2-chloroacetate
Chloroacetic acid methyl ester
NSC 2635
2-Chloroacetic acid methyl ester
Acetic acid, 2-chloro-, methyl ester
Acetic acid, chloro-, methyl ester

Work with Methyl chloroacetate

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

Similar compounds

Methyl 4-chloroacetoacetate32807-28-664 % similar Dimethyl succinate106-65-057 % similar Dimethyl malonate108-59-857 % similar Chloroacetic anhydride541-88-857 % similar Dimethyl glutarate1119-40-055 % similar Methyl 4-chlorobutyrate3153-37-554 % similar Methyl propionate554-12-152 % similar Dimethyladipate627-93-052 % similar

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

Same formula

3-Chloropropionic acid107-94-8 (S)-(-)-2-Chloropropionic acid29617-66-1 Methoxyacetyl chloride38870-89-2 Ethyl chloroformate541-41-3 2-Chloropropionic acid598-78-7 (R)-(+)-2-Chloropropionic acid7474-05-7

Elsewhere

PubChem CAS Common Chemistry NIST WebBook