Methyl 4-(chloromethyl)benzoate

C₉H₉ClO₂CAS 34040-64-7184.62 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₉H₉ClO₂
Molar mass: 184.62 g/mol
Exact mass: 184.0291 Da
Melting point: 39–40 °C
Boiling point: 160–165 °C (at 30 Torr)
logP: 2.21Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H302 Harmful if swallowed14.3% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H318 Causes serious eye damage14.3% of notifiers
H335 May cause respiratory irritation14.3% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P319, P321, P330, P363, P403+P233, P405, P501

Identifiers

CAS number

34040-64-7

SMILES

COC(=O)c1ccc(CCl)cc1

InChIKey

SATDLKYRVXFXRE-UHFFFAOYSA-N

InChI

InChI=1S/C9H9ClO2/c1-12-9(11)8-4-2-7(6-10)3-5-8/h2-5H,6H2,1H3

Weigh it out

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

Names and synonyms

8 names

Benzoic acid, 4-(chloromethyl)-, methyl ester
p-Toluic acid, α-chloro-, methyl ester
p-(Methoxycarbonyl)benzyl chloride
Methyl p-(chloromethyl)benzoate
Methyl α-chloro-p-toluate
4-(Chloromethyl)benzoic acid methyl ester
p-Carbomethoxybenzyl chloride
4-Methoxycarbonylbenzyl chloride

Work with Methyl 4-(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

Dimethyl terephthalate120-61-667 % similar Ethyl 4-chloromethylbenzoate1201-90-765 % similar Methyl 4-(aminomethyl)benzoate18469-52-864 % similar Methyl 4-(bromomethyl)benzoate2417-72-364 % similar Methyl 4-(hydroxymethyl)benzoate6908-41-464 % similar tert-Butyl 4-(chloromethyl)benzoate121579-86-063 % similar Methyl 4-(2-bromoethyl)benzoate136333-97-662 % similar 4-Methoxycarbonylmethyl-benzoic acid methyl ester52787-14-162 % 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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