chempirical

O-Acetylmandeloyl chloride

C10H9ClO3CAS 1638-63-7212.63 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
Melting point
36 °C
Boiling point
134–136 °C (at 15 Torr)
logP
2.06Crippen estimate
Polar surface area
43.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
3

Identifiers

CAS number
1638-63-7
SMILES
CC(=O)OC(C(=O)Cl)c1ccccc1
InChIKey
BERNQQVIUAZUHY-UHFFFAOYSA-N
InChI
InChI=1S/C10H9ClO3/c1-7(12)14-9(10(11)13)8-5-3-2-4-6-8/h2-6,9H,1H3

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Names and synonyms

11 names
  • Benzeneacetyl chloride, α-(acetyloxy)-
  • Mandeloyl chloride, acetate
  • α-(Acetyloxy)benzeneacetyl chloride
  • Acetoxyphenylacetyl chloride
  • 2-Acetoxy-2-phenylacetyl chloride
  • O-Acetylmandelyl chloride
  • α-Acetoxyphenylacetyl chloride
  • O-Acetylmandelic acid chloride
  • DL-O-Acetylmandeloyl chloride
  • NSC 28337
  • 2-Chloro-2-oxo-1-phenylethyl acetate

Work with O-Acetylmandeloyl 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

(-)-O-Acetylmandelic acid51019-43-362 % similar O-Acetylmandelic acid5438-68-662 % similar Phenylmethanediol diacetate581-55-559 % similar O-Formyl-D-mandeloyl chloride29169-64-057 % similar 1-Phenylethyl acetate93-92-556 % similar Diphenylacetyl chloride1871-76-750 % similar α-Chlorobenzeneacetyl chloride2912-62-149 % similar (S)-(-)-2-Acetoxypropionyl chloride36394-75-947 % similar

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

Same formula

3-(Acetyloxy)-2-methylbenzoyl chloride167678-46-8 3-(4-Chlorobenzoyl)propionic acid3984-34-7

Elsewhere

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