3-Chloropropiophenone

C9H9ClOCAS 936-59-4168.62 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
Density
1.0983 g/mL (at 20 °C)
Melting point
57 °C
Boiling point
255–265 °C
logP
2.50Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 12 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
936-59-4
SMILES
O=C(CCCl)c1ccccc1
InChIKey
KTJRGPZVSKWRTJ-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c10-7-6-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2

Weigh it out

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

Names and synonyms

12 names
  • 1-Propanone, 3-chloro-1-phenyl-
  • Propiophenone, 3-chloro-
  • 3-Chloro-1-phenyl-1-propanone
  • β-Chloroethyl phenyl ketone
  • β-Chloropropiophenone
  • ω-Chloropropiophenone
  • 2-Chloroethyl phenyl ketone
  • NSC 227202
  • NSC 37238
  • 1-Phenyl-3-chloro-1-propanone
  • 3-Chloro-1-phenylpropan-1-one
  • β-Chloropropanophenone

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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

4-Chlorobutyrophenone939-52-678 % similar 1,4-Diphenyl-1,4-butanedione495-71-671 % similar 3,4′-Dichloropropiophenone3946-29-066 % similar 1,6-Diphenyl-1,6-hexanedione3375-38-065 % similar 1-(4-Bromophenyl)-3-chloro-1-propanone31736-73-963 % similar 2-Chloro-4'-fluoropropiophenone347-93-363 % similar Phenacyl chloride532-27-463 % similar Dihydrochalcone1083-30-361 % 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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