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

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

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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-amino-4-bromobenzoate135484-83-262 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-460 % similar Methyl 2,5-dibromobenzoate57381-43-859 % similar Methyl 5-bromo-2-methylbenzoate79669-50-457 % similar 5-Bromophthalide64169-34-256 % similar 5-Bromo-2-hydroxybenzoic acid methyl ester4068-76-256 % similar Methyl 2-amino-5-bromobenzoate52727-57-856 % similar Methyl 5-bromo-2-formylbenzoate1016163-89-553 % 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

Elsewhere

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