2-(Trifluoromethoxy)thiophenol

C₇H₅F₃OSCAS 175278-01-0194.17 g/mol

Open in Covalent MOL file

Alkyl halide Ether Thiol

Properties

Molecular formula: C₇H₅F₃OS
Molar mass: 194.17 g/mol
Exact mass: 194.0013 Da
logP: 2.87Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 1

Hazards

Warning

H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% 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 4 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

175278-01-0

SMILES

C1=CC=C(C(=C1)OC(F)(F)F)S

InChIKey

CIIRSPLZNQRPGX-UHFFFAOYSA-N

InChI

InChI=1S/C7H5F3OS/c8-7(9,10)11-5-3-1-2-4-6(5)12/h1-4,12H

Weigh it out

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

Work with 2-(Trifluoromethoxy)thiophenol

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-Fluoro-2-(trifluoromethoxy)benzene2106-18-557 % similar 2-(Trifluoromethoxy)bromobenzene64115-88-455 % similar 4-Bromo-2-(trifluoromethoxy)thiophenol175278-15-655 % similar 2-Trifluoromethoxyaniline1535-75-753 % similar 1-Iodo-2-(trifluoromethoxy)benzene175278-00-953 % similar 2-Trifluoromethoxyphenol32858-93-853 % similar 2-(Trifluoromethoxy)chlorobenzene450-96-453 % similar 2-(Trifluoromethoxy)benzonitrile63968-85-450 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-(Trifluoromethoxy)thiophenol169685-29-4 3-(Trifluoromethoxy)benzenethiol220239-66-7 3-(Trifluoromethylthio)phenol3823-40-3 4-(Trifluoromethylthio)phenol461-84-7

Elsewhere

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