1-(2-Chlorophenyl)propan-2-one

C₉H₉ClOCAS 6305-95-9168.62 g/mol

Open in Covalent MOL file

Aryl halide Ketone

Properties

Molecular formula: C₉H₉ClO
Molar mass: 168.62 g/mol
Exact mass: 168.0342 Da
logP: 2.47Crippen estimate
Polar surface area: 17.1 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from the 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

6305-95-9

SMILES

CC(=O)CC1=CC=CC=C1Cl

InChIKey

LWGNDIMNCPMZOF-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO/c1-7(11)6-8-4-2-3-5-9(8)10/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

1 names

1-(2-Chlorophenyl)acetone

Work with 1-(2-Chlorophenyl)propan-2-one

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

1-(2-Bromophenyl)propan-2-one21906-31-059 % similar o-Chlorophenylacetic acid2444-36-258 % similar 1-(2-Fluorophenyl)-2-propanone2836-82-058 % similar Methyl 2-chlorobenzeneacetate57486-68-757 % similar 1-(2-Methoxyphenyl)-2-propanone5211-62-154 % similar Phenylacetone103-79-752 % similar 1-Chloro-2-ethylbenzene89-96-348 % similar N-(2-Chlorophenyl)-3-oxobutanamide93-70-948 % 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 4-Ethylbenzoyl chloride16331-45-6 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook