chempirical

6-Bromobenzo[B]thiophene

C8H5BrSCAS 17347-32-9213.09 g/mol

Open in Covalent MOL file
BrS
Aryl halide

Properties

Molecular formula
C8H5BrS
Molar mass
213.09 g/mol
Exact mass
211.9295 Da
Melting point
56 °C
Boiling point
139–140 °C (at 30 Torr)
logP
3.66Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
0 / 1
Rotatable bonds
0

Identifiers

CAS number
17347-32-9
SMILES
Brc1ccc2ccsc2c1
InChIKey
OQIMJOXSDVGEBU-UHFFFAOYSA-N
InChI
InChI=1S/C8H5BrS/c9-7-2-1-6-3-4-10-8(6)5-7/h1-5H

Weigh it out

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

Names and synonyms

3 names
  • Benzo[b]thiophene, 6-bromo-
  • 6-Bromobenzothiophene
  • 6-Bromo-1-benzothiophene

Work with 6-Bromobenzo[B]thiophene

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

2,6-Dibromoanthracene186517-01-146 % similar Benzothiophene95-15-844 % similar 6-Bromobenzo[B]thiophene-2-carboxylic acid19075-58-239 % similar 5-Bromobenzothiazole768-11-639 % similar 2-Bromo-7-hydroxynaphthalene116230-30-939 % similar 6-Bromobenzofuran128851-73-038 % similar 5-Methylbenzo[B]thiophene14315-14-138 % similar 5-Chlorobenzo[B]thiophene20532-33-638 % similar

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

Same formula

7-Bromo-benzo[B]thiophene1423-61-6 4-Bromobenzo[B]thiophene5118-13-8

Elsewhere

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