chempirical

3-(Acetyloxy)-2-methylbenzoyl chloride

C10H9ClO3CAS 167678-46-8212.63 g/mol

Open in Covalent MOL file
OOOCl
Acyl halideEster

Properties

Molecular formula
C10H9ClO3
Molar mass
212.63 g/mol
Exact mass
212.0240 Da
logP
2.30Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
2

Identifiers

CAS number
167678-46-8
SMILES
CC(=O)Oc1cccc(C(=O)Cl)c1C
InChIKey
COLDUSGLGQXXEJ-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO3/c1-6-8(10(11)13)4-3-5-9(6)14-7(2)12/h3-5H,1-2H3

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Names and synonyms

5 names
  • Benzoyl chloride, 3-(acetyloxy)-2-methyl-
  • 3-Acetoxy-2-methylbenzoyl chloride
  • 3-(Chlorocarbonyl)-2-methylphenyl acetate
  • Acetic acid 3-chlorocarbonyl-2-methylphenyl ester
  • (3-Carbonochloridoyl-2-methylphenyl) acetate

Work with 3-(Acetyloxy)-2-methylbenzoyl 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

Acetylsalicyloyl chloride5538-51-272 % similar Acetpyrogall525-52-051 % similar 2-Chlorophenyl acetate4525-75-151 % similar 2-Methylphenyl acetate533-18-649 % similar Aspirin50-78-248 % similar 2-Methoxybenzoyl chloride21615-34-948 % similar Methyl 2-acetoxybenzoate580-02-947 % similar 1-Naphthyl acetate830-81-946 % similar

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

Same formula

O-Acetylmandeloyl chloride1638-63-7 3-(4-Chlorobenzoyl)propionic acid3984-34-7

Elsewhere

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