4-Bromobenzo[B]thiophene

C₈H₅BrSCAS 5118-13-8213.09 g/mol

Open in Covalent MOL file

Properties

Molecular formula: C₈H₅BrS
Molar mass: 213.09 g/mol
Exact mass: 211.9295 Da
Boiling point: 144 °C (at 20 Torr)
logP: 3.66Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 0 / 1
Rotatable bonds: 0

Identifiers

CAS number

5118-13-8

SMILES

Brc1cccc2sccc12

InChIKey

QPBSEYFVZDMBFW-UHFFFAOYSA-N

InChI

InChI=1S/C8H5BrS/c9-7-2-1-3-8-6(7)4-5-10-8/h1-5H

Weigh it out

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

Names and synonyms

2 names

Benzo[b]thiophene, 4-bromo-
4-Bromo-1-benzothiophene

Work with 4-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

4-Chlorobenzo[B]thiophene66490-33-356 % similar 4-Hydroxybenzothiophene3610-02-454 % similar 4-Bromodibenzothiophene97511-05-243 % similar 2,3-Dibromothiophene3140-93-041 % similar Benzothiophene95-15-841 % similar 4-Chlorothieno[3,2-C]pyridine27685-94-541 % similar 1,4-Dibromonaphthalene83-53-440 % similar 2,6-Dibromoaniline608-30-038 % similar

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

Same formula

7-Bromo-benzo[B]thiophene1423-61-6 6-Bromobenzo[B]thiophene17347-32-9

Elsewhere

PubChem CAS Common Chemistry NIST WebBook