4-Hexylbenzoyl chloride

C₁₃H₁₇ClOCAS 50606-95-6224.73 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₁₃H₁₇ClO
Molar mass: 224.73 g/mol
Exact mass: 224.0968 Da
Boiling point: 143 °C (at 1.3 Torr)
logP: 4.19Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 6

Identifiers

CAS number

50606-95-6

SMILES

CCCCCCc1ccc(C(=O)Cl)cc1

InChIKey

XRAHLPNMIIAEPP-UHFFFAOYSA-N

InChI

InChI=1S/C13H17ClO/c1-2-3-4-5-6-11-7-9-12(10-8-11)13(14)15/h7-10H,2-6H2,1H3

Weigh it out

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

Names and synonyms

3 names

Benzoyl chloride, 4-hexyl-
p-Hexylbenzoyl chloride
p-(n-Hexyl)benzoyl chloride

Work with 4-Hexylbenzoyl chloride

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

4-Heptylbenzoyl chloride50606-96-7100 % similar 4-Butylbenzoyl chloride28788-62-787 % similar 4-Propylbenzoyl chloride52710-27-774 % similar 4-(Hexyloxy)benzoyl chloride39649-71-363 % similar P-Octylacetophenone10541-56-763 % similar 1-(4-Hexylphenyl)ethanone37592-72-663 % similar 1-(4-Heptylphenyl)ethanone37593-03-663 % similar 1-(4-Nonylphenyl)ethanone37593-05-863 % similar

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

Same formula

1-(4-Chlorophenyl)-4,4-dimethyl-3-pentanone66346-01-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook