1-Chloro-3-phenylpropan-2-one

C9H9ClOCAS 937-38-2168.62 g/mol

Open in Covalent MOL file
OCl
Alkyl halideKetone

Properties

Molecular formula
C9H9ClO
Molar mass
168.62 g/mol
Exact mass
168.0342 Da
logP
2.04Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Irritant (GHS07)

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

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P332+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
937-38-2
SMILES
C1=CC=C(C=C1)CC(=O)CCl
InChIKey
NIOHSOXYJMSVOA-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c10-7-9(11)6-8-4-2-1-3-5-8/h1-5H,6-7H2

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Names and synonyms

7 names
  • 1-Chloro-3-phenylacetone
  • 1-Chloro-3-phenyl-propan-2-one
  • 1-Chloro-3-phenyl-2-propanone
  • Benzyl chloromethyl ketone
  • 3-Phenyl-1-chloropropan-2-one
  • 1-Chloro 3-phenyl propan-2-one
  • 2-Propanone, 1-chloro-3-phenyl-

Reactions

Work with 1-Chloro-3-phenylpropan-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

Dibenzyl ketone102-04-571 % similar 1-Phenyl-2-butanone1007-32-559 % similar 1-Hydroxy-3-phenylpropan-2-one4982-08-559 % similar 4-Methyl-1-phenyl-2-pentanone5349-62-253 % similar Phenylacetyl chloride103-80-052 % similar 1-Phenyl-2-hexanone25870-62-652 % similar Phenylmethyl 2-chloroacetate140-18-148 % similar Phenylacetone103-79-747 % 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

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