chempirical

3-Chloro-2,4-pentanedione

C5H7ClO2CAS 1694-29-7134.56 g/mol

Open in Covalent MOL file
OClO
Alkyl halideKetone

Properties

Molecular formula
C5H7ClO2
Molar mass
134.56 g/mol
Exact mass
134.0135 Da
Melting point
41–44.5 °C
Boiling point
152 °C (at 708 Torr)
logP
0.77Crippen estimate
Polar surface area
34.1 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
2

Identifiers

CAS number
1694-29-7
SMILES
CC(=O)C(Cl)C(C)=O
InChIKey
VLRGXXKFHVJQOL-UHFFFAOYSA-N
InChI
InChI=1S/C5H7ClO2/c1-3(7)5(6)4(2)8/h5H,1-2H3

Weigh it out

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

Names and synonyms

7 names
  • 2,4-Pentanedione, 3-chloro-
  • 3-Chloroacetylacetone
  • 1-Acetyl-1-chloroacetone
  • 3-Chloro-2,4-dioxopentane
  • α-Chloroacetylacetone
  • 3-Chloro-2,4-pentadione
  • 3-Chloropentan-2,4-dione

Work with 3-Chloro-2,4-pentanedione

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 2-chloroacetoacetate4755-81-158 % similar 1,1-Dichloroacetone513-88-258 % similar 3-Chloro-2-butanone4091-39-852 % similar Ethyl 2-chloroacetoacetate609-15-452 % similar 3-Methyl-2,4-pentanedione815-57-645 % similar 1,1-Difluoro-2-propanone431-05-043 % similar 3-Ethyl-2,4-pentanedione1540-34-739 % similar 3-Mercapto-2-butanone40789-98-839 % similar

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

Same formula

Chloroethyl acrylate2206-89-5 2-Propen-1-yl 2-chloroacetate2916-14-5 3-Chlorocyclobutane-1-carboxylic acid35207-71-7 3-Ethoxy-2-propenoyl chloride6191-99-7

Elsewhere

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