1-(Chloroformyl)benzyl acetate

C₁₀H₉ClO₃CAS 1638-63-7212.63 g/mol

Open in Covalent MOL file

Acyl halide Ester

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 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 3

Hazards

Danger

H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 38 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P363, P403+P233, P405, P501

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

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

12 names

O-Acetylmandeloyl chloride
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 1-(Chloroformyl)benzyl acetate

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 Benzoin acetate574-06-162 % similar (+)-O-Acetyl-L-mandelic Acid7322-88-562 % similar Phenylmethanediol diacetate581-55-559 % similar O-Formyl-D-mandeloyl chloride29169-64-057 % similar 1-Phenylethyl acetate93-92-556 % similar Rosephenone90-17-554 % similar

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

Same formula

3-(Acetyloxy)-2-methylbenzoyl chloride167678-46-8 Ethyl 4-chlorobenzoylformate34966-48-8 3-(4-Chlorobenzoyl)propionic acid3984-34-7 Ethyl 3-chlorobenzoylformate62123-73-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook