1-(Acetyloxy)-3-chloro-2-propanone

C₅H₇ClO₃CAS 40235-68-5150.56 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
Boiling point: 112–114 °C (at 16 Torr)
logP: 0.36Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H226 Flammable liquid and vapor85.7% of notifiers
H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled85.7% of notifiers
H302 Harmful if swallowed90.5% of notifiers
H312 Harmful in contact with skin90.5% of notifiers
H314 Causes severe skin burns and eye damage95.2% of notifiers
H318 Causes serious eye damage90.5% of notifiers
H332 Harmful if inhaled90.5% of notifiers

Aggregated from 21 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P352, P302+P361+P354, P303+P361+P353, P304+P340, P305+P354+P338, P316, P317, P321, P330, P362+P364, P363, P370+P378, P403+P235, P405, P501

Identifiers

CAS number

40235-68-5

SMILES

CC(=O)OCC(=O)CCl

InChIKey

LCMPIWIWBGHBOY-UHFFFAOYSA-N

InChI

InChI=1S/C5H7ClO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3

Weigh it out

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

Names and synonyms

9 names

2-Propanone, 1-(acetyloxy)-3-chloro-
2-Propanone, 1-chloro-3-hydroxy-, acetate
3-Chloro-2-oxo-1-propanol, acetate
1-Chloro-3-acetoxy-2-propanone
1-Acetoxy-3-chloro-2-propanone
Chloroacetol acetate
1-Acetoxy-3-chloroacetone
3-Chloro-2-oxopropyl acetate
1-Acetyloxy-3-chloroacetone

Work with 1-(Acetyloxy)-3-chloro-2-propanone

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

1,3-Diacetoxyacetone6946-10-771 % similar 2-(Acetyloxy)acetyl chloride13831-31-752 % similar 1-(Acetyloxy)-2-propanone592-20-150 % similar Acetoxyacetic acid13831-30-648 % similar Methallyl acetate820-71-347 % similar cis-1,4-Diacetoxy-2-butene25260-60-046 % similar Glycol diacetate111-55-746 % similar Bis(chloromethyl) ketone534-07-646 % 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 Methyl 2-chloroacetoacetate4755-81-1

Elsewhere

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