3-Chloro-2-butanone

C₄H₇ClOCAS 4091-39-8106.55 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₄H₇ClO
Molar mass: 106.55 g/mol
Exact mass: 106.0185 Da
Density: 1.063 g/mL (at 12 °C)
Melting point: 108–111 °C
Boiling point: 115 °C
logP: 1.20Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 1

Hazards

Warning

H226 Flammable liquid and vapor100% of notifiers
H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation12.8% of notifiers
H319 Causes serious eye irritation14.9% of notifiers
H335 May cause respiratory irritation10.6% of notifiers

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P403+P235, P405, P501

Identifiers

CAS number

4091-39-8

SMILES

CC(=O)C(C)Cl

InChIKey

OIMRLHCSLQUXLL-UHFFFAOYSA-N

InChI

InChI=1S/C4H7ClO/c1-3(5)4(2)6/h3H,1-2H3

Weigh it out

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

Names and synonyms

5 names

2-Butanone, 3-chloro-
3-Chlorobutanone
1-Chloroethyl methyl ketone
2-Chloro-3-butanone
(±)-3-Chloro-2-butanone

Work with 3-Chloro-2-butanone

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

3-Chloro-2,4-pentanedione1694-29-752 % similar 1,1-Dichloroacetone513-88-252 % similar 2-Chloropropanoyl chloride7623-09-848 % similar Methyl isopropyl ketone563-80-448 % similar 3-Methyl-2,4-pentanedione815-57-648 % similar (S)-(-)-2-Chloropropionic acid29617-66-146 % similar 2-Chloropropionic acid598-78-746 % similar (R)-(+)-2-Chloropropionic acid7474-05-746 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloroethyl vinyl ether110-75-8 Butyryl chloride141-75-3 2-(Chloromethyl)-2-methyloxirane598-09-4 4-Chloro-2-butanone6322-49-2 Isobutyryl chloride79-30-1

Elsewhere

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