Ethyl m-(chloromethyl)benzoate

C10H11ClO2CAS 54589-54-7198.65 g/mol

Open in Covalent MOL file
OOCl
Alkyl halideEster

Properties

Molecular formula
C10H11ClO2
Molar mass
198.65 g/mol
Exact mass
198.0448 Da
Boiling point
168–169 °C (at 25 Torr)
logP
2.60Crippen estimate
Polar surface area
26.3 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
3

Hazards

Danger
Corrosive (GHS05)

Aggregated from 2 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
54589-54-7
SMILES
CCOC(=O)c1cccc(CCl)c1
InChIKey
ZJNVMXXFCNKXLT-UHFFFAOYSA-N
InChI
InChI=1S/C10H11ClO2/c1-2-13-10(12)9-5-3-4-8(6-9)7-11/h3-6H,2,7H2,1H3

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Names and synonyms

3 names
  • Benzoic acid, 3-(chloromethyl)-, ethyl ester
  • Ethyl 3-chloromethylbenzoate
  • Ethyl 3-(chloromethyl)benzoate

Work with Ethyl m-(chloromethyl)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

1,3-Diethyl 1,3-benzenedicarboxylate636-53-371 % similar Ethyl m-chlorobenzoate1128-76-366 % similar Ethyl 3-methylbenzoate120-33-262 % similar Ethyl 3-bromobenzoate24398-88-762 % similar Ethyl 3-fluorobenzoate451-02-562 % similar Ethyl 3-aminobenzoate582-33-260 % similar Ethyl 3-iodobenzoate58313-23-860 % similar Ethyl 3-hydroxybenzoate7781-98-860 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 4-chloromethylbenzoate1201-90-7 p-Chlorophenylacetic acid ethyl ester14062-24-9 3-(4-Methoxyphenyl)propionyl chloride15893-42-2 3-Chloro-1-(4-methoxyphenyl)propan-1-one35999-20-3 Ethyl α-chlorobenzeneacetate4773-33-5 1-[3-(Chloromethyl)-4-methoxyphenyl]ethan-1-one62581-82-2 4-Chloro-α,α-dimethylbenzeneacetic acid6258-30-6

Elsewhere

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