Benzenepropanoyl chloride

C9H9ClOCAS 645-45-4168.62 g/mol

Open in Covalent MOL file
OCl
Acyl halide

Properties

Molecular formula
C9H9ClO
Molar mass
168.62 g/mol
Exact mass
168.0342 Da
Melting point
102–104 °C
Boiling point
112 °C (at 5 Torr)
logP
2.38Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)Acute Toxic (GHS06)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P403+P233, P405, P501

Identifiers

CAS number
645-45-4
SMILES
O=C(Cl)CCc1ccccc1
InChIKey
MFEILWXBDBCWKF-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2

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Names and synonyms

11 names
  • Hydrocinnamoyl chloride
  • β-Phenylpropionyl chloride
  • 3-Phenylpropionyl chloride
  • β-Phenylpropanoyl chloride
  • 3-Phenylpropanoyl chloride
  • Dihydrocinnamoyl chloride
  • Hydrocinnamyl chloride
  • 3-Phenylpropionic acid chloride
  • NSC 2854
  • 3-Phenylpropanoic acid chloride
  • 3-Phenylpropionoyl chloride

Work with Benzenepropanoyl chloride

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

Benzenebutanoyl chloride18496-54-380 % similar Phenylacetyl chloride103-80-065 % similar 3-(4-Methoxyphenyl)propionyl chloride15893-42-256 % similar Benzyloxyacetyl chloride19810-31-255 % similar Dihydrochalcone1083-30-352 % similar Benzyl acetone2550-26-752 % similar Phenylpropanoic acid501-52-052 % similar 2-Phenoxyacetyl chloride701-99-548 % 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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