chempirical

4-Ethylbenzoyl chloride

C9H9ClOCAS 16331-45-6168.62 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
Boiling point
118–119 °C (at 13 Torr)
logP
2.63Crippen estimate
Polar surface area
17.1 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
2

Identifiers

CAS number
16331-45-6
SMILES
CCc1ccc(C(=O)Cl)cc1
InChIKey
AVTLLLZVYYPGFX-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3

Weigh it out

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Names and synonyms

3 names
  • Benzoyl chloride, 4-ethyl-
  • p-Ethylbenzoyl chloride
  • Benzoyl chloride, p-ethyl-

Work with 4-Ethylbenzoyl 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

4-Propylbenzoyl chloride52710-27-769 % similar 4-Butylbenzoyl chloride28788-62-765 % similar Terephthaloyl chloride100-20-963 % similar 4-(Chloromethyl)benzoyl chloride876-08-462 % similar 4-Hexylbenzoyl chloride50606-95-661 % similar 4-Heptylbenzoyl chloride50606-96-761 % similar 4′-Ethylacetophenone937-30-457 % similar 4,4′-Biphenyldicarbonyl chloride2351-37-356 % 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 3,4-Dimethylbenzoyl chloride21900-23-2 2,4-Dimethylbenzoyl chloride21900-42-5 1-(3-Chlorophenyl)-1-propanone34841-35-5 1-(4-Chloro-3-methylphenyl)ethanone37074-39-8 2-Chloro-1-(4-methylphenyl)ethanone4209-24-9 (4-Chlorophenyl)acetone5586-88-9

Elsewhere

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