4-Chlorobutyrophenone

C₁₀H₁₁ClOCAS 939-52-6182.65 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₁₀H₁₁ClO
Molar mass: 182.65 g/mol
Exact mass: 182.0498 Da
Density: 1.149 g/mL (at 20 °C)
Melting point: 19.5 °C
Boiling point: 133.5–135 °C (at 11 Torr)
logP: 2.89Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 4

Hazards

Warning

H302 Harmful if swallowed33.3% of notifiers
H315 Causes skin irritation66.7% of notifiers
H319 Causes serious eye irritation66.7% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

939-52-6

SMILES

O=C(CCCCl)c1ccccc1

InChIKey

GHEFQKHLHFXSBR-UHFFFAOYSA-N

InChI

InChI=1S/C10H11ClO/c11-8-4-7-10(12)9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2

Weigh it out

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

Names and synonyms

8 names

1-Butanone, 4-chloro-1-phenyl-
Butyrophenone, 4-chloro-
4-Chloro-1-phenyl-1-butanone
γ-Chlorobutyrophenone
3-Benzoylpropyl chloride
3-Chloropropyl phenyl ketone
1-Benzoyl-3-chloropropane
NSC 76579

Work with 4-Chlorobutyrophenone

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

3-Chloropropiophenone936-59-478 % similar 1,6-Diphenyl-1,6-hexanedione3375-38-073 % similar 4-Chloro-1-(4-chlorophenyl)-1-butanone40877-09-668 % similar 4-Chloro-1-(4-fluorophenyl)-1-butanone3874-54-266 % similar 1,4-Diphenyl-1,4-butanedione495-71-665 % similar Valerophenone1009-14-961 % similar 4-Chloro-1-(4-methoxyphenyl)-1-butanone40877-19-860 % similar 4'-tert-Butyl-4-chlorobutyrophenone43076-61-560 % similar

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

Same formula

Benzenebutanoyl chloride18496-54-3 α-Ethylbenzeneacetyl chloride36854-57-6 1-(4-Chlorophenyl)-1-butanone4981-63-9 4-Propylbenzoyl chloride52710-27-7 4-(2-Chloroethyl)acetophenone69614-95-5 2,4,6-Trimethylbenzoyl chloride938-18-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook