4-Propylbenzoyl chloride

C₁₀H₁₁ClOCAS 52710-27-7182.65 g/mol

Open in Covalent MOL file

Acyl halide

Properties

Molecular formula: C₁₀H₁₁ClO
Molar mass: 182.65 g/mol
Exact mass: 182.0498 Da
Melting point: 197–198 °C
Boiling point: 135–136 °C (at 20 Torr)
logP: 3.02Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage90.7% of notifiers
H335 May cause respiratory irritation90.7% of notifiers

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, P501

Identifiers

CAS number

52710-27-7

SMILES

CCCc1ccc(C(=O)Cl)cc1

InChIKey

NZYPCJXREKMMCJ-UHFFFAOYSA-N

InChI

InChI=1S/C10H11ClO/c1-2-3-8-4-6-9(7-5-8)10(11)12/h4-7H,2-3H2,1H3

Weigh it out

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

Names and synonyms

3 names

Benzoyl chloride, 4-propyl-
p-Propylbenzoyl chloride
4-n-Propylbenzoyl chloride

Work with 4-Propylbenzoyl 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-Butylbenzoyl chloride28788-62-779 % similar 4-Pentylbenzoyl chloride49763-65-777 % similar 4-Hexylbenzoyl chloride50606-95-674 % similar 4-Heptylbenzoyl chloride50606-96-774 % similar 4-Ethylbenzoyl chloride16331-45-669 % similar Terephthaloyl chloride100-20-960 % similar 4-(Chloromethyl)benzoyl chloride876-08-460 % similar 1-(4-Propylphenyl)ethanone2932-65-258 % 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-(2-Chloroethyl)acetophenone69614-95-5 2,4,6-Trimethylbenzoyl chloride938-18-1 4-Chlorobutyrophenone939-52-6

Elsewhere

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