chempirical

Acetylsalicyloyl chloride

C9H7ClO3CAS 5538-51-2198.60 g/mol

Open in Covalent MOL file
OOOCl
Acyl halideEster

Properties

Molecular formula
C9H7ClO3
Molar mass
198.60 g/mol
Exact mass
198.0084 Da
Melting point
43 °C
Boiling point
135 °C (at 12 Torr)
logP
1.99Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
5538-51-2
SMILES
CC(=O)Oc1ccccc1C(=O)Cl
InChIKey
DSGKWFGEUBCEIE-UHFFFAOYSA-N
InChI
InChI=1S/C9H7ClO3/c1-6(11)13-8-5-3-2-4-7(8)9(10)12/h2-5H,1H3

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Names and synonyms

19 names · show all
  • Benzoyl chloride, 2-(acetyloxy)-
  • Salicyloyl chloride, acetate
  • 2-(Acetyloxy)benzoyl chloride
  • Aspiryl chloride
  • Acetylsalicylic acid chloride
  • o-Acetoxybenzoyl chloride
  • 2-Acetoxybenzoyl chloride
  • O-Acetylsalicyloyl chloride
  • Acetylsalicyl chloride
  • O-Acetylsalicylic acid chloride
  • 2-Acetylsalicyloyl chloride
  • o-(Acetyloxy)benzoyl chloride
  • NSC 97216
  • 2-(Chlorocarbonyl)phenyl acetate
  • Acetic acid 2-chlorocarbonylphenyl ester
  • Acetoxybenzoic acid chloride
  • Aspirin acyl chloride
  • Aspirinyl chloride
  • 2-(Carbonochloridoyl)phenyl acetate

Work with Acetylsalicyloyl 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

3-(Acetyloxy)-2-methylbenzoyl chloride167678-46-872 % similar 2-Methoxybenzoyl chloride21615-34-962 % similar Aspirin50-78-261 % similar Methyl 2-acetoxybenzoate580-02-959 % similar 2-Chlorophenyl acetate4525-75-157 % similar 2-Ethoxybenzoyl chloride42926-52-357 % similar Guacetisal55482-89-855 % similar 2-Methylphenyl acetate533-18-654 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

O-Formyl-D-mandeloyl chloride29169-64-0 Methyl 4-(chlorocarbonyl)benzoate7377-26-6

Elsewhere

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