Methyl 2,3-dichloropropanoate

C₄H₆Cl₂O₂CAS 3674-09-7156.99 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₄H₆Cl₂O₂
Molar mass: 156.99 g/mol
Exact mass: 155.9745 Da
Density: 1.3282 g/mL (at 20 °C)
Boiling point: 92 °C (at 50 Torr)
logP: 1.01Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed43.8% of notifiers
H314 Causes severe skin burns and eye damage50% of notifiers
H315 Causes skin irritation50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers
H341 Suspected of causing genetic defects12.5% of notifiers

Aggregated from 16 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P203, P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

3674-09-7

SMILES

COC(=O)C(Cl)CCl

InChIKey

OFHMODDLBXETIK-UHFFFAOYSA-N

InChI

InChI=1S/C4H6Cl2O2/c1-8-4(7)3(6)2-5/h3H,2H2,1H3

Weigh it out

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

Names and synonyms

8 names

Propanoic acid, 2,3-dichloro-, methyl ester
Propionic acid, 2,3-dichloro-, methyl ester
Methyl α,β-dichloropropionate
Methyl 2,3-dichloropropionate
2,3-Dichloropropanoic acid methyl ester
2,3-Dichloropropionic acid methyl ester
NSC 67382
NSC 9373

Work with Methyl 2,3-dichloropropanoate

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Methyl dichloroacetate116-54-158 % similar Dimethyl chloromalonate28868-76-052 % similar 3-Chloro-D-alanine methyl ester,hydrochloride112346-82-452 % similar Methyl 2-chloropropionate17639-93-948 % similar (-)-Methyl 2-chloropropionate73246-45-448 % similar (+)-Methyl 2-chloropropionate77287-29-748 % similar Methyl cyclopropanecarboxylate2868-37-346 % similar 1,4-Dimethyl trans-1,4-cyclohexanedicarboxylate3399-22-246 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Chloropropyl chloroformate628-11-5

Elsewhere

PubChem CAS Common Chemistry NIST WebBook