4-Bromothiophenol

C6H5BrSCAS 106-53-6189.07 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
73 °C
Boiling point
230.5 °C
logP
2.74Crippen estimate
Polar surface area
0.0 Ų
H-bond donors / acceptors
1 / 1
Rotatable bonds
0

Hazards

Danger
Corrosive (GHS05)Acute Toxic (GHS06)Irritant (GHS07)

Aggregated from 50 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P321, P330, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, P501

Identifiers

CAS number
106-53-6
SMILES
Sc1ccc(Br)cc1
InChIKey
FTBCOQFMQSTCQQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H5BrS/c7-5-1-3-6(8)4-2-5/h1-4,8H

Weigh it out

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

Names and synonyms

11 names
  • Benzenethiol, 4-bromo-
  • Benzenethiol, p-bromo-
  • 4-Bromobenzenethiol
  • p-Bromobenzenethiol
  • p-Bromothiophenol
  • p-Bromophenyl thiol
  • 4-Bromophenylthiol
  • NSC 229563
  • NSC 32018
  • 1-Bromo-4-mercaptobenzene
  • 4-Bromobenzene-1-thiol

Work with 4-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 Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Dibromobenzene106-37-660 % similar 1,4-Benzenedithiol624-39-560 % similar 4,4''-Dibromo-P-terphenyl17788-94-250 % similar 4-Mercaptophenol637-89-850 % similar 4,4′-Dibromobiphenyl92-86-450 % similar 4-Bromophenol106-41-245 % similar 4-Bromopyridine1120-87-245 % similar 4-Bromobenzyl mercaptan19552-10-443 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

3-Bromothiophenol6320-01-0 2-Bromothiophenol6320-02-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia