2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone

C₁₂H₁₅ClOCAS 21886-62-4210.70 g/mol

Open in Covalent MOL file

Alkyl halide Ketone

Properties

Molecular formula: C₁₂H₁₅ClO
Molar mass: 210.70 g/mol
Exact mass: 210.0811 Da
Boiling point: 142–146 °C (at 1 Torr)
logP: 3.41Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Danger

H314 Causes severe skin burns and eye damage16.7% of notifiers
H315 Causes skin irritation83.3% of notifiers
H319 Causes serious eye irritation83.3% of notifiers
H335 May cause respiratory irritation83.3% of notifiers

Aggregated from 6 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+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number

21886-62-4

SMILES

CC(C)(C)c1ccc(C(=O)CCl)cc1

InChIKey

LTHPBRNHHJIQME-UHFFFAOYSA-N

InChI

InChI=1S/C12H15ClO/c1-12(2,3)10-6-4-9(5-7-10)11(14)8-13/h4-7H,8H2,1-3H3

Weigh it out

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

Names and synonyms

8 names

Ethanone, 2-chloro-1-[4-(1,1-dimethylethyl)phenyl]-
Acetophenone, 4′-tert-butyl-2-chloro-
2-Chloro-4′-tert-butylacetophenone
4-tert-Butylphenacyl chloride
NSC 23491
1-(4-tert-Butylphenyl)-2-chloroethanone
1-(4-tert-Butylphenyl)-2-chloroethan-1-one
2-Chloro-1-(4-tert-butylphenyl)ethanone

Work with 2-Chloro-1-[4-(1,1-dimethylethyl)phenyl]ethanone

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'-tert-Butyl-4-chlorobutyrophenone43076-61-566 % similar 4'-(tert-Butyl)propiophenone71209-71-766 % similar 2-Chloro-1-(4-methylphenyl)ethanone4209-24-959 % similar 3-(4-tert-Butylphenyl)-3-oxopropanenitrile475270-04-358 % similar 2,4′-Dichloroacetophenone937-20-256 % similar Avobenzone70356-09-155 % similar Phenacyl chloride532-27-455 % similar 4-tert-Butylbenzoyl chloride1710-98-155 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Pentylbenzoyl chloride49763-65-7

Elsewhere

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