Methyl 4-(bromomethyl)benzoate

C₉H₉BrO₂CAS 2417-72-3229.07 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₉H₉BrO₂
Molar mass: 229.07 g/mol
Exact mass: 227.9786 Da
Melting point: 54–55 °C
Boiling point: 115–117 °C (at 3 Torr)
logP: 2.37Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H301 Toxic if swallowed84% of notifiers
H314 Causes severe skin burns and eye damage100% of notifiers
H334 May cause allergy or asthma symptoms or breathing difficulties if inhaled84% of notifiers

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P233, P260, P264, P270, P271, P280, P284, P301+P316, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P342+P316, P363, P403, P405, P501

Identifiers

CAS number

2417-72-3

SMILES

COC(=O)c1ccc(CBr)cc1

InChIKey

NLWBJPPMPLPZIE-UHFFFAOYSA-N

InChI

InChI=1S/C9H9BrO2/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

12 names

Benzoic acid, 4-(bromomethyl)-, methyl ester
p-Toluic acid, α-bromo-, methyl ester
Methyl p-(bromomethyl)benzoate
p-(Bromomethyl)benzoic acid methyl ester
p-(Carbomethoxy)benzyl bromide
Methyl α-bromo-p-toluate
p-(Methoxycarbonyl)benzyl bromide
4-(Carbomethoxy)benzyl bromide
α-Bromo-p-toluic acid methyl ester
4-(Bromomethyl)benzoic acid methyl ester
4-(Methoxycarbonyl)benzyl bromide
NSC 83959

Work with Methyl 4-(bromomethyl)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

Methyl 4-(2-bromoethyl)benzoate136333-97-672 % similar Dimethyl terephthalate120-61-667 % similar Ethyl 4-(bromomethyl)benzoate26496-94-665 % similar Methyl 4-(aminomethyl)benzoate18469-52-864 % similar Methyl 4-(chloromethyl)benzoate34040-64-764 % similar Methyl 4-(hydroxymethyl)benzoate6908-41-464 % similar tert-Butyl 4-(bromomethyl)benzoate108052-76-263 % similar 4-Methoxycarbonylmethyl-benzoic acid methyl ester52787-14-162 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Methyl 3-bromo-4-methylbenzoate104901-43-1 2-(4-Bromophenyl)-1,3-dioxolane10602-01-4 Methyl 3-(bromomethyl)benzoate1129-28-8 Methyl 2-bromo-3-methylbenzoate131001-86-0 4-(Bromomethyl)phenylacetic acid13737-36-5 Methyl 4-bromo-3-methylbenzoate148547-19-7 Methyl 2-(3-bromophenyl)acetate150529-73-0 3-(2-Bromophenyl)propionic acid15115-58-9

Elsewhere

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