Methyl 4'-(bromomethyl)biphenyl-2-carboxylate

C₁₅H₁₃BrO₂CAS 114772-38-2305.17 g/mol

Open in Covalent MOL file

Alkyl halide Ester

Properties

Molecular formula: C₁₅H₁₃BrO₂
Molar mass: 305.17 g/mol
Exact mass: 304.0099 Da
Melting point: 40–42 °C
logP: 4.04Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed28.6% of notifiers
H315 Causes skin irritation28.6% of notifiers
H317 May cause an allergic skin reaction28.6% of notifiers
H319 Causes serious eye irritation42.9% of notifiers
H335 May cause respiratory irritation28.6% of notifiers
H413 May cause long lasting harmful effects to aquatic life28.6% of notifiers

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

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

114772-38-2

SMILES

COC(=O)c1ccccc1-c1ccc(CBr)cc1

InChIKey

RMXGTMRDXKUUDJ-UHFFFAOYSA-N

InChI

InChI=1S/C15H13BrO2/c1-18-15(17)14-5-3-2-4-13(14)12-8-6-11(10-16)7-9-12/h2-9H,10H2,1H3

Weigh it out

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

Names and synonyms

11 names

Methyl 4′-(bromomethyl)biphenyl-2-carboxylate
[1,1′-Biphenyl]-2-carboxylic acid, 4′-(bromomethyl)-, methyl ester
Methyl 4′-(bromomethyl)-1,1′-biphenyl-2-carboxylate
4-(2′-Carbomethoxyphenyl)benzyl bromide
Methyl 2-(4′-bromomethylphenyl)benzoate
2′-(Methoxycarbonyl)biphenyl-4-ylmethyl bromide
Methyl 2-[4-(bromomethyl)phenyl]benzoate
4′-(Bromomethyl)biphenyl-2-carboxylic acid methyl ester
2-(4-Bromomethylphenyl)benzoic acid methyl ester
4′-Bromomethyl-1,1′-biphenyl-2-carboxylic acid methyl ester
4-Bromomethylbiphenyl-2′-carboxylic acid methyl ester

Work with Methyl 4'-(bromomethyl)biphenyl-2-carboxylate

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

tert-Butyl 4'-(bromomethyl)biphenyl-2-carboxylate114772-40-670 % similar Methyl 4′-methylbiphenyl-2-carboxylate114772-34-865 % similar Methyl 2-(bromomethyl)benzoate2417-73-460 % similar Methyl 4-(bromomethyl)benzoate2417-72-359 % similar Dimethyl phthalate131-11-353 % similar Methyl 3-bromo-2-(bromomethyl)benzoate337536-14-852 % similar Methyl 3-(bromomethyl)benzoate1129-28-850 % similar Methyl 2-bromobenzoate610-94-650 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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