3,5-Bis(trifluoromethyl)benzenethiol

C₈H₄F₆SCAS 130783-02-7246.17 g/mol

Open in Covalent MOL file

Alkyl halide Thiol

Properties

Molecular formula: C₈H₄F₆S
Molar mass: 246.17 g/mol
Exact mass: 245.9938 Da
logP: 4.01Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 0

Hazards

Warning

H302 Harmful if swallowed10.2% of notifiers
H312 Harmful in contact with skin10.2% of notifiers
H315 Causes skin irritation98% of notifiers
H319 Causes serious eye irritation98% of notifiers
H332 Harmful if inhaled10.2% of notifiers
H335 May cause respiratory irritation95.9% of notifiers

Aggregated from 49 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

130783-02-7

SMILES

C1=C(C=C(C=C1C(F)(F)F)S)C(F)(F)F

InChIKey

KCAQWPZIMLLEAF-UHFFFAOYSA-N

InChI

InChI=1S/C8H4F6S/c9-7(10,11)4-1-5(8(12,13)14)3-6(15)2-4/h1-3,15H

Weigh it out

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

Work with 3,5-Bis(trifluoromethyl)benzenethiol

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

1,3,5-Tris(trifluoromethyl)benzene729-81-767 % similar 3-(Trifluoromethyl)benzenethiol937-00-860 % similar 4-(Trifluoromethyl)thiophenol825-83-257 % similar Tris(3,5-bis(trifluoromethyl)phenyl)phosphine175136-62-650 % similar 1-Bromo-3,5-bis(trifluoromethyl)benzene328-70-150 % similar 1-Chloro-3,5-bis(trifluoromethyl)benzene328-72-350 % similar 1-Iodo-3,5-bis(trifluoromethyl)benzene328-73-450 % similar 3,5-Bis(trifluoromethyl)benzenamine328-74-550 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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