Methyl 2-chloroacetoacetate

C₅H₇ClO₃CAS 4755-81-1150.56 g/mol

Open in Covalent MOL file

Alkyl halide Ester Ketone

Properties

Molecular formula: C₅H₇ClO₃
Molar mass: 150.56 g/mol
Exact mass: 150.0084 Da
logP: 0.36Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed95.1% of notifiers
H312 Harmful in contact with skin95.1% of notifiers
H315 Causes skin irritation95.1% of notifiers
H319 Causes serious eye irritation95.1% of notifiers
H332 Harmful if inhaled95.1% of notifiers
H335 May cause respiratory irritation97.6% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

4755-81-1

SMILES

COC(=O)C(Cl)C(C)=O

InChIKey

GYQRIAVRKLRQKP-UHFFFAOYSA-N

InChI

InChI=1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3

Weigh it out

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

Names and synonyms

8 names

Butanoic acid, 2-chloro-3-oxo-, methyl ester
Acetoacetic acid, 2-chloro-, methyl ester
Methyl α-chloroacetoacetate
Methyl 2-chloro-3-oxobutanoate
Methyl 2-chloro-3-oxobutyrate
2-Chloro-3-oxobutanoic acid methyl ester
2-Chloro-3-oxo-butyric acid methyl ester
2-Chloroacetoacetic acid methyl ester

Work with Methyl 2-chloroacetoacetate

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

Dimethyl chloromalonate28868-76-071 % similar Methyl 2-acetyl-3-oxobutanoate4619-66-359 % similar 3-Chloro-2,4-pentanedione1694-29-758 % similar Ethyl 2-chloroacetoacetate609-15-458 % similar Methyl dichloroacetate116-54-152 % similar Methyl 2-chloropropionate17639-93-948 % similar (-)-Methyl 2-chloropropionate73246-45-448 % similar (+)-Methyl 2-chloropropionate77287-29-748 % similar

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

Same formula

Methyl succinyl chloride1490-25-1 Methyl 4-chloroacetoacetate32807-28-6 Ethyl 2-chloro-3-oxopropanoate33142-21-1 Ethyl 3-chloro-3-oxopropanoate36239-09-5 (S)-(-)-2-Acetoxypropionyl chloride36394-75-9 1-(Acetyloxy)-3-chloro-2-propanone40235-68-5

Elsewhere

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