4-(Trifluoromethoxy)thiophenol

C₇H₅F₃OSCAS 169685-29-4194.17 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

Danger

H301 Toxic if swallowed11.1% of notifiers
H302 Harmful if swallowed88.9% of notifiers
H311 Toxic in contact with skin11.1% of notifiers
H312 Harmful in contact with skin88.9% of notifiers
H315 Causes skin irritation77.8% of notifiers
H319 Causes serious eye irritation77.8% of notifiers
H330 Fatal if inhaled11.1% of notifiers
H332 Harmful if inhaled88.9% of notifiers
H335 May cause respiratory irritation77.8% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

169685-29-4

SMILES

C1=CC(=CC=C1OC(F)(F)F)S

InChIKey

JHVNSRJPBXPZJU-UHFFFAOYSA-N

InChI

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

Weigh it out

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

Names and synonyms

1 names

4-(Trifluoromethoxy)benzene-1-thiol

Work with 4-(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-4-(trifluoromethoxy)benzene352-67-058 % similar (Trifluoromethoxy)benzene456-55-356 % similar 1-Iado-4-(trifluoromethoxy)benzene103962-05-656 % similar 1-Bromo-4-(trifluoromethoxy)benzene407-14-756 % similar 1-Chloro-4-(trifluoromethoxy)benzene461-81-456 % similar 4-(Trifluoromethoxy)aniline461-82-556 % similar 4-Trifluoromethoxytoluene706-27-456 % similar 1-Methoxy-4-(trifluoromethoxy)benzene710-18-956 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-(Trifluoromethoxy)thiophenol175278-01-0 3-(Trifluoromethoxy)benzenethiol220239-66-7 3-(Trifluoromethylthio)phenol3823-40-3 4-(Trifluoromethylthio)phenol461-84-7

Elsewhere

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