chempirical

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

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

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Names and synonyms

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

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

Di-O-benzoyldiethylene glycol120-55-867 % similar Phenylethyl benzoate94-47-365 % similar Propyl benzoate2315-68-663 % similar Butyl benzoate136-60-759 % similar Pentyl benzoate2049-96-957 % similar 2-Dimethylaminoethyl benzoate2208-05-157 % similar Isoamyl benzoate94-46-257 % similar Pentaerythrityl tetrabenzoate4196-86-556 % 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-(3-Chlorophenyl)propanoic acid21640-48-2 2-Chloro-1-(4-methoxyphenyl)ethanone2196-99-8 2-(4-Chlorophenyl)-1,3-dioxolane2403-54-5 1-[3-(Chloromethyl)-4-hydroxyphenyl]ethanone24085-05-0

Elsewhere

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