O-Formyl-D-mandeloyl chloride

C₉H₇ClO₃CAS 29169-64-0198.60 g/mol

Open in Covalent MOL file

Acyl halide Ester

Properties

Molecular formula: C₉H₇ClO₃
Molar mass: 198.60 g/mol
Exact mass: 198.0084 Da
logP: 1.67Crippen estimate
Polar surface area: 43.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4
Stereocentres: Rin SMILES atom order

Hazards

Danger

H314 Causes severe skin burns and eye damage97.8% of notifiers
H318 Causes serious eye damage95.6% of notifiers

Aggregated from 45 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

29169-64-0

SMILES

O=CO[C@@H](C(=O)Cl)c1ccccc1

InChIKey

ZNLABNPTWSKGDX-MRVPVSSYSA-N

InChI

InChI=1S/C9H7ClO3/c10-9(12)8(13-6-11)7-4-2-1-3-5-7/h1-6,8H/t8-/m1/s1

Weigh it out

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

Names and synonyms

11 names

Benzeneacetyl chloride, α-(formyloxy)-, (αR)-
Mandeloyl chloride, formate, D-
Benzeneacetyl chloride, α-(formyloxy)-, (R)-
(αR)-α-(Formyloxy)benzeneacetyl chloride
O-Formyl-D-mandelic acid chloride
D-Phenyl(formyloxy)acetyl chloride
O-Formyl-D-(-)-mandeloyl chloride
(-)-O-Formyl-D-mandeloyl chloride
R-(-)-O-Formylmandeloyl chloride
(R)-(-)-O-Formylmandeloyl chloride
(1R)-2-Chloro-2-oxo-1-phenylethyl formate

Work with O-Formyl-D-mandeloyl 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

1-(Chloroformyl)benzyl acetate1638-63-757 % similar Diphenylacetyl chloride1871-76-753 % similar α-Chlorobenzeneacetyl chloride2912-62-152 % similar D-(-)-2-Amino-2-phenylacetyl chloride hydrochloride39878-87-049 % similar α-Ethylbenzeneacetyl chloride36854-57-645 % similar 2-Phenoxypropanoyl chloride122-35-042 % similar (+)-Methoxyphenylacetic acid26164-26-141 % similar (R)-(-)-Alpha-methoxyphenylacetic acid3966-32-341 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Acetylsalicyloyl chloride5538-51-2 Methyl 4-(chlorocarbonyl)benzoate7377-26-6

Elsewhere

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