3-Bromothiophenol

C₆H₅BrSCAS 6320-01-0189.07 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: 214–215 °C
Boiling point: 119–121 °C (at NaN Torr)
logP: 2.74Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Danger

H301 Toxic if swallowed10.6% of notifiers
H314 Causes severe skin burns and eye damage12.8% of notifiers
H315 Causes skin irritation87.2% of notifiers
H319 Causes serious eye irritation87.2% of notifiers
H335 May cause respiratory irritation87.2% 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

6320-01-0

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 3,3''-Dibromo-1,1':3',1''-terphenyl95962-62-250 % 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 1,3,5-Tris(3-bromophenyl)benzene96761-85-248 % 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