3-Chloro-4-fluorobenzenethiol

C₆H₄ClFSCAS 60811-23-6162.61 g/mol

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Aryl halide Thiol

Properties

Molecular formula: C₆H₄ClFS
Molar mass: 162.61 g/mol
Exact mass: 161.9706 Da
Boiling point: 91–92 °C (at 20 Torr)
logP: 2.77Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin33.3% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation100% of notifiers

Aggregated from 6 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

60811-23-6

SMILES

Fc1ccc(S)cc1Cl

InChIKey

SFSHSIFYTWIGSF-UHFFFAOYSA-N

InChI

InChI=1S/C6H4ClFS/c7-5-3-4(9)1-2-6(5)8/h1-3,9H

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Names and synonyms

3 names

Benzenethiol, 3-chloro-4-fluoro-
3-Chloro-4-fluorothiophenol
3-Chloro-4-fluorobenzene-1-thiol

Work with 3-Chloro-4-fluorobenzenethiol

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

3,4-Dichlorobenzenethiol5858-17-360 % similar 3,4-Difluorothiophenol60811-24-760 % similar 2,4-Dichlorofluorobenzene1435-48-956 % similar 1-Chloro-2,5-difluorobenzene2367-91-156 % similar 2-Chloro-1-fluoro-4-methylbenzene1513-25-354 % similar 2-Chloro-1-fluoro-4-iodobenzene156150-67-352 % similar 3-Chloro-4-fluorophenol2613-23-252 % similar 3-Chloro-4-fluoroaniline367-21-552 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Chloro-4-fluorothiophenol175277-99-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook