5-Bromo-benzo(b)thiophene-2-carboxylic acid methyl ester

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

Hazards

Warning

H302+H312+H332 Harmful if swallowed, in contact with skin or if inhaled100% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

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

Precautionary statements

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

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

Weigh it out

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

Names and synonyms

5 names

Methyl 5-bromobenzo[B]thiophene-2-carboxylate
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 5-Bromo-benzo(b)thiophene-2-carboxylic acid methyl ester

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 5-amino-1-benzothiophene-2-carboxylate20699-85-866 % similar Methyl benzo(b)thiophene-2-carboxylate22913-24-264 % similar Methyl 6-bromonaphthalene-2-carboxylate33626-98-156 % similar Methyl 2,5-dibromobenzoate57381-43-854 % similar Methyl 4-bromothieno(2,3-c)pyridine-2-carboxylate145325-40-252 % similar Methyl 4-bromothiophene-2-carboxylate62224-16-251 % similar Methyl 2-amino-4-bromobenzoate135484-83-249 % similar Methyl 5-bromo-2-methylbenzoate79669-50-449 % similar

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

Elsewhere

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