Methyl 3-bromo-2-(bromomethyl)benzoate

C₉H₈Br₂O₂CAS 337536-14-8307.97 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

Identifiers

CAS number

337536-14-8

SMILES

COC(=O)C1=C(C(=CC=C1)Br)CBr

InChIKey

WMILMIDBWBQPAB-UHFFFAOYSA-N

InChI

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

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Names and synonyms

1 names

Methyl 3-bromo-2-bromomethylbenzoate

Work with Methyl 3-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-bromobenzoate610-94-663 % similar 2-(Bromomethyl)-3-nitrobenzoic acid methyl ester98475-07-161 % similar Methyl 2-(bromomethyl)benzoate2417-73-461 % similar Methyl 3-bromo-2-hydroxybenzoate28165-45-961 % similar Methyl 3-bromo-2-fluorobenzoate206551-41-959 % similar Dimethyl phthalate131-11-353 % similar Methyl 4′-(bromomethyl)biphenyl-2-carboxylate114772-38-252 % similar Methyl 2-bromo-3-methylbenzoate131001-86-051 % 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 2,3-Dibromo-3-phenylpropanoic acid6286-30-2 Methyl 3,5-dibromo-4-methylbenzoate74896-66-5 Methyl 4-bromo-2-(bromomethyl)benzoate78471-43-9

Elsewhere

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