chempirical

6-Bromobenzo[B]thiophene-2-carboxylic acid

C9H5BrO2SCAS 19075-58-2257.10 g/mol

Open in Covalent MOL file
OOHBrS
Aryl halideCarboxylic acid

Properties

Molecular formula
C9H5BrO2S
Molar mass
257.10 g/mol
Exact mass
255.9194 Da
Melting point
267 °C
logP
3.36Crippen estimate
Polar surface area
37.3 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
1

Identifiers

CAS number
19075-58-2
SMILES
O=C(O)c1cc2ccc(Br)cc2s1
InChIKey
CKBBSFOOIOHLPC-UHFFFAOYSA-N
InChI
InChI=1S/C9H5BrO2S/c10-6-2-1-5-3-8(9(11)12)13-7(5)4-6/h1-4H,(H,11,12)

Weigh it out

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

Names and synonyms

4 names
  • Benzo[b]thiophene-2-carboxylic acid, 6-bromo-
  • 6-Bromobenzothiophene-2-carboxylic acid
  • 6-Bromo-1-benzothiophene-2-carboxylic acid
  • Benzo[b]thiophene-6-carboxylic acid, 2-(bromocarbonyl)-

Work with 6-Bromobenzo[B]thiophene-2-carboxylic acid

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

Benzo[B]thiophene-2-carboxylic acid6314-28-961 % similar 6-Bromo-2-naphthalenecarboxylic acid5773-80-853 % similar 5-Fluorobenzo[B]thiophene-2-carboxylic acid70060-13-851 % similar 4-Bromophthalic acid6968-28-149 % similar Methyl 5-bromobenzo[B]thiophene-2-carboxylate7312-11-048 % similar 6-Bromo-1H-indole-2-carboxylic acid16732-65-348 % similar 4-Bromo-2-thiophenecarboxylic acid16694-18-147 % similar 7-Bromo-3-hydroxy-2-naphthalenecarboxylic acid1779-11-947 % similar

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

Elsewhere

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