Methyl 5-bromobenzo[B]thiophene-2-carboxylate

C₁₀H₇BrO₂SCAS 7312-11-0271.13 g/mol

Open in Covalent MOL file

Aryl halide Ester

Properties

Molecular formula: C₁₀H₇BrO₂S
Molar mass: 271.13 g/mol
Exact mass: 269.9350 Da
Melting point: 97–98 °C
logP: 3.45Crippen estimate
Polar surface area: 26.3 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 1

Identifiers

CAS number

7312-11-0

SMILES

COC(=O)c1cc2cc(Br)ccc2s1

InChIKey

XDYVZHUZZZKQOS-UHFFFAOYSA-N

InChI

InChI=1S/C10H7BrO2S/c1-13-10(12)9-5-6-4-7(11)2-3-8(6)14-9/h2-5H,1H3

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Names and synonyms

4 names

Benzo[b]thiophene-2-carboxylic acid, 5-bromo-, methyl ester
5-Bromobenzothiophene-2-carboxylic acid methyl ester
Methyl 5-bromobenzo[b]thiophen-2-carboxylate
5-Bromobenzo[b]thiophene-2-carboxylic acid methyl ester

Work with Methyl 5-bromobenzo[B]thiophene-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

Methyl 6-bromonaphthalene-2-carboxylate33626-98-156 % similar Methyl 2,5-dibromobenzoate57381-43-854 % similar Methyl 2-amino-4-bromobenzoate135484-83-249 % similar Methyl 5-bromo-2-methylbenzoate79669-50-449 % similar Methyl 3-bromobenzoate618-89-349 % similar Methyl 4-bromobenzoate619-42-149 % similar Methyl 4-bromo-2-methoxybenzoate139102-34-448 % similar 6-Bromobenzo[B]thiophene-2-carboxylic acid19075-58-248 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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