Methyl dichloroacetate

C₃H₄Cl₂O₂CAS 116-54-1142.96 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₃H₄Cl₂O₂
Molar mass: 142.96 g/mol
Exact mass: 141.9588 Da
Density: 1.375 g/mL (at 20 °C)
Melting point: −51.9 °C
Boiling point: 142.9 °C
Flash point: 80 °C
logP: 0.96Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 1

Hazards

Warning

H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled91.8% of notifiers
H335 May cause respiratory irritation98.4% of notifiers

Aggregated from 61 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

116-54-1

SMILES

COC(=O)C(Cl)Cl

InChIKey

HKMLRUAPIDAGIE-UHFFFAOYSA-N

InChI

InChI=1S/C3H4Cl2O2/c1-7-3(6)2(4)5/h2H,1H3

Weigh it out

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

Names and synonyms

6 names

Acetic acid, 2,2-dichloro-, methyl ester
Acetic acid, dichloro-, methyl ester
Dichloroacetic acid methyl ester
Methyl 2,2-dichloroacetate
1,1-Dichloro-2-methoxy-2-oxoethane
NSC 2882

Work with Methyl dichloroacetate

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

Dimethyl chloromalonate28868-76-064 % similar Methyl 2-chloropropionate17639-93-958 % similar (-)-Methyl 2-chloropropionate73246-45-458 % similar (+)-Methyl 2-chloropropionate77287-29-758 % similar Methyl 2,3-dichloropropanoate3674-09-758 % similar Methyl isobutyrate547-63-752 % similar Dimethyl methylmalonate609-02-952 % similar Methyl 2-chloroacetoacetate4755-81-152 % similar

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

Same formula

Chloroethyl chloroformate50893-53-3 2,3-Dichloropropionic acid565-64-0 2-Chloroethyl chlorocarbonate627-11-2 2,2-Dichloropropionic acid75-99-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook