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

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 3-Methyl-2,4-pentanedione815-57-648 % similar 2-Chloropropionic acid598-78-746 % similar 1,1-Difluoro-2-propanone431-05-045 % similar Methyl 2-chloropropionate17639-93-942 % similar (-)-Methyl 2-chloropropionate73246-45-442 % 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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