Methyl 4-bromo-2-(bromomethyl)benzoate

C₉H₈Br₂O₂CAS 78471-43-9307.97 g/mol

Open in Covalent MOL file

Alkyl halide Aryl halide Ester

Properties

Molecular formula: C₉H₈Br₂O₂
Molar mass: 307.97 g/mol
Exact mass: 305.8891 Da
logP: 3.13Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 2

Hazards

Danger

H290 May be corrosive to metals25% of notifiers
H314 Causes severe skin burns and eye damage75% of notifiers
H315 Causes skin irritation25% of notifiers
H318 Causes serious eye damage25% of notifiers
H319 Causes serious eye irritation25% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 4 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P234, P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P390, P403+P233, P405, P406, P501

Identifiers

CAS number

78471-43-9

SMILES

COC(=O)c1ccc(Br)cc1CBr

InChIKey

SGFACFBLUAWICV-UHFFFAOYSA-N

InChI

InChI=1S/C9H8Br2O2/c1-13-9(12)8-3-2-7(11)4-6(8)5-10/h2-4H,5H2,1H3

Weigh it out

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

Names and synonyms

2 names

Benzoic acid, 4-bromo-2-(bromomethyl)-, methyl ester
4-Bromo-2-bromomethylbenzoic acid methyl ester

Work with Methyl 4-bromo-2-(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 2-(bromomethyl)-4-fluorobenzoate157652-28-368 % similar Methyl 2-(bromomethyl)benzoate2417-73-463 % similar Methyl 2-amino-4-bromobenzoate135484-83-262 % similar Benzoic acid,4-bromo-2-methyl-,methyl ester99548-55-762 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-460 % similar 4-Bromo-2-fluoro-benzoic acid methyl ester179232-29-260 % similar 4-Bromo-2-chlorobenzoic acid methyl ester185312-82-760 % similar Methyl 2,5-dibromobenzoate57381-43-859 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromo-3-bromomethyl-benzoic acid methyl ester142031-67-2 Methyl 3-bromo-2-(bromomethyl)benzoate337536-14-8 2,3-Dibromo-3-phenylpropanoic acid6286-30-2 Methyl 3,5-dibromo-4-methylbenzoate74896-66-5

Elsewhere

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