4-Ethylbenzoyl chloride

C₉H₉ClOCAS 16331-45-6168.62 g/mol

Open in Covalent MOL file

Acyl halide

Properties

Molecular formula: C₉H₉ClO
Molar mass: 168.62 g/mol
Exact mass: 168.0342 Da
Boiling point: 118–119 °C (at 13 Torr)
logP: 2.63Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed56.1% of notifiers
H312 Harmful in contact with skin56.1% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage95.9% of notifiers
H335 May cause respiratory irritation56.1% of notifiers

Aggregated from 98 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

16331-45-6

SMILES

CCc1ccc(C(=O)Cl)cc1

InChIKey

AVTLLLZVYYPGFX-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3

Weigh it out

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

Names and synonyms

3 names

Benzoyl chloride, 4-ethyl-
p-Ethylbenzoyl chloride
Benzoyl chloride, p-ethyl-

Work with 4-Ethylbenzoyl 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-Propylbenzoyl chloride52710-27-769 % similar 4-Butylbenzoyl chloride28788-62-765 % similar Terephthaloyl chloride100-20-963 % similar 4-Pentylbenzoyl chloride49763-65-763 % similar 4-(Chloromethyl)benzoyl chloride876-08-462 % similar 4-Hexylbenzoyl chloride50606-95-661 % similar 4-Heptylbenzoyl chloride50606-96-761 % similar 4-Ethylbenzamide33695-58-857 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Allyl-4-chlorophenol13997-73-4 1-(3-Chlorophenyl)propan-2-one14123-60-5 3,4-Dimethylbenzoyl chloride21900-23-2 2,4-Dimethylbenzoyl chloride21900-42-5 2,3-Dimethylbenzene-1-carbonyl chloride21900-46-9 3′-Chloropropiophenone34841-35-5 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9

Elsewhere

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