chempirical

3′-Chloropropiophenone

C9H9ClOCAS 34841-35-5168.62 g/mol

Open in Covalent MOL file
OCl
Aryl halideKetone

Properties

Molecular formula
C9H9ClO
Molar mass
168.62 g/mol
Exact mass
168.0342 Da
Melting point
45–46 °C
Boiling point
135–137 °C (at 1 Torr)
logP
2.93Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 11 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+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
34841-35-5
SMILES
CCC(=O)c1cccc(Cl)c1
InChIKey
PQWGFUFROKIJBO-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-2-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3

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Names and synonyms

6 names
  • 3'-Chloropropiophenone
  • 1-(3-Chlorophenyl)-1-propanone
  • 1-Propanone, 1-(3-chlorophenyl)-
  • Propiophenone, 3′-chloro-
  • m-Chloropropiophenone
  • 3-Chlorophenyl ethyl ketone

Work with 3′-Chloropropiophenone

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

2,3'-Dichloroacetophenone21886-56-666 % similar 4′-Chloropropiophenone6285-05-865 % similar 1-(3-Aminophenyl)-1-propanone1197-05-364 % similar 1-(3-Bromophenyl)-1-propanone19829-31-364 % similar 2-Bromo-1-(3-chlorophenyl)ethanone41011-01-264 % similar 3'-Hydroxypropiophenone13103-80-562 % similar Propiophenone93-55-060 % similar 3-(3-Chloro-phenyl)-3-oxo-propionic acid ethyl ester33167-21-459 % 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 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9

Elsewhere

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