2-Chloroethyl benzoate

C9H9ClO2CAS 939-55-9184.62 g/mol

Open in Covalent MOL file
OOCl
Alkyl halideEster

Properties

Molecular formula
C9H9ClO2
Molar mass
184.62 g/mol
Exact mass
184.0291 Da
Density
1.1789 g/mL (at 20 °C)
Melting point
129–130 °C
Boiling point
256–257 °C (at 752 Torr)
logP
2.08Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from the 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
939-55-9
SMILES
O=C(OCCCl)c1ccccc1
InChIKey
ANPPGQUFDXLAGY-UHFFFAOYSA-N
InChI
InChI=1S/C9H9ClO2/c10-6-7-12-9(11)8-4-2-1-3-5-8/h1-5H,6-7H2

Weigh it out

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

Names and synonyms

7 names
  • Ethanol, 2-chloro-, 1-benzoate
  • Benzoic acid 2-chloroethyl ester
  • β-Chloroethyl benzoate
  • NSC 44612
  • Chloroethylbenzoate
  • Ethanol, 2-chloro-, benzoate
  • 2-Chloroethylbenzoate

Work with 2-Chloroethyl benzoate

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

4-Chlorobutyl benzoate946-02-177 % similar Di-O-benzoyldiethylene glycol120-55-867 % similar Phenylethyl benzoate94-47-365 % similar Propyl benzoate2315-68-663 % similar 2-Bromoethyl benzoate939-54-863 % similar Butyl benzoate136-60-759 % similar Pentyl benzoate2049-96-957 % similar 2-Dimethylaminoethyl benzoate2208-05-157 % 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 Phenylmethyl 2-chloroacetate140-18-1 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

Elsewhere

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