Phenylmethyl 2-chloroacetate

C9H9ClO2CAS 140-18-1184.62 g/mol

Open in Covalent MOL file
OClO
Alkyl halideEster

Properties

Molecular formula
C9H9ClO2
Molar mass
184.62 g/mol
Exact mass
184.0291 Da
Boiling point
132 °C (at 12 Torr)
logP
1.97Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 43 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
140-18-1
SMILES
O=C(CCl)OCc1ccccc1
InChIKey
SOGXBRHOWDEKQB-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c10-6-9(11)12-7-8-4-2-1-3-5-8/h1-5H,6-7H2

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Names and synonyms

8 names
  • Acetic acid, 2-chloro-, phenylmethyl ester
  • Acetic acid, chloro-, benzyl ester
  • Acetic acid, chloro-, phenylmethyl ester
  • Benzyl chloroacetate
  • Benzyl α-chloroacetate
  • Chloroacetic acid benzyl ester
  • NSC 8061
  • Benzyl 2-chloroacetate

Work with Phenylmethyl 2-chloroacetate

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

Dibenzyl succinate103-43-569 % similar Dibenzyl malonate15014-25-269 % similar Benzyl phenylacetate102-16-967 % similar Glycine benzyl ester monohydrochloride2462-31-964 % similar Benzyl propionate122-63-463 % similar Benzyl 2-hydroxyacetate30379-58-963 % similar Benzyl bromoacetate5437-45-663 % similar Benzyl butyrate103-37-759 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl m-chlorobenzoate1128-76-3 2-Phenoxypropanoyl chloride122-35-0 4-Ethoxybenzoyl chloride16331-46-7 3-(2-Chlorophenyl)propionic acid1643-28-3 Benzyloxyacetyl chloride19810-31-2 3-(4-Chlorophenyl)propanoic acid2019-34-3 3-(3-Chlorophenyl)propanoic acid21640-48-2 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-8

Elsewhere

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