chempirical

3-Bromothiophenol

C6H5BrSCAS 6320-01-0189.07 g/mol

Open in Covalent MOL file
HSBr
Aryl halideThiol

Properties

Molecular formula
C6H5BrS
Molar mass
189.07 g/mol
Exact mass
187.9295 Da
Melting point
214–215 °C
Boiling point
119–121 °C (at NaN Torr)
logP
2.74Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Identifiers

CAS number
6320-01-0
SMILES
Sc1cccc(Br)c1
InChIKey
HNGQQUDFJDROPY-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrS/c7-5-2-1-3-6(8)4-5/h1-4,8H

Weigh it out

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

Names and synonyms

7 names
  • Benzenethiol, 3-bromo-
  • Benzenethiol, m-bromo-
  • 3-Bromobenzenethiol
  • m-Bromobenzenethiol
  • m-Bromothiophenol
  • NSC 32017
  • 3-Bromobenzene-1-thiol

Work with 3-Bromothiophenol

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

1,3-Dibromobenzene108-36-160 % similar 1,3-Benzenedithiol626-04-060 % similar 1-Bromo-3-fluorobenzene1073-06-948 % similar 1-Bromo-3-chlorobenzene108-37-248 % similar 3-Chlorothiophenol2037-31-248 % similar 3-Fluorothiophenol2557-77-948 % similar 3-Bromostyrene2039-86-346 % similar 3-Methylbenzenethiol108-40-746 % similar

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

Same formula

4-Bromothiophenol106-53-6 2-Bromothiophenol6320-02-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook