2-Bromothiophenol

C₆H₅BrSCAS 6320-02-1189.07 g/mol

Open in Covalent MOL file

Aryl halide Thiol

Properties

Molecular formula: C₆H₅BrS
Molar mass: 189.07 g/mol
Exact mass: 187.9295 Da
Melting point: 220–222 °C
Boiling point: 95–96 °C
logP: 2.74Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed14.9% of notifiers
H314 Causes severe skin burns and eye damage14.9% of notifiers
H315 Causes skin irritation85.1% of notifiers
H319 Causes serious eye irritation85.1% of notifiers
H335 May cause respiratory irritation85.1% of notifiers

Aggregated from 47 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

6320-02-1

SMILES

Sc1ccccc1Br

InChIKey

YUQUNWNSQDULTI-UHFFFAOYSA-N

InChI

InChI=1S/C6H5BrS/c7-5-3-1-2-4-6(5)8/h1-4,8H

Weigh it out

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

Names and synonyms

8 names

Benzenethiol, 2-bromo-
Benzenethiol, o-bromo-
2-Bromobenzenethiol
o-Bromobenzenethiol
o-Bromothiophenol
NSC 32016
2-Bromophenylthiol
2-Bromobenzene-1-thiol

Work with 2-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

Benzene-1,2-dithiol17534-15-559 % similar 1,2-Dibromobenzene583-53-953 % similar 2,2'-Dibromobiphenyl13029-09-945 % similar 2-Mercaptophenol1121-24-043 % similar 2-Methylbenzenethiol137-06-443 % similar 2-Aminothiophenol137-07-543 % similar 2-Fluorothiophenol2557-78-043 % similar 2-Chlorobenzenethiol6320-03-243 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-Bromothiophenol106-53-6 3-Bromothiophenol6320-01-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook