[4-(Trifluoromethoxy)phenyl]methanethiol

C₈H₇F₃OSCAS 175278-03-2208.20 g/mol

Open in Covalent MOL file

Alkyl halide Ether Thiol

Properties

Molecular formula: C₈H₇F₃OS
Molar mass: 208.20 g/mol
Exact mass: 208.0170 Da
logP: 3.02Crippen estimate
Polar surface area: 9.2 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 2

Hazards

Warning

H302 Harmful if swallowed50% of notifiers
H315 Causes skin irritation50% of notifiers
H317 May cause an allergic skin reaction50% of notifiers
H319 Causes serious eye irritation50% of notifiers
H335 May cause respiratory irritation50% of notifiers

Aggregated from 2 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P272, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

175278-03-2

SMILES

C1=CC(=CC=C1CS)OC(F)(F)F

InChIKey

VWLQXXSOXQNHJM-UHFFFAOYSA-N

InChI

InChI=1S/C8H7F3OS/c9-8(10,11)12-7-3-1-6(5-13)2-4-7/h1-4,13H,5H2

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Names and synonyms

1 names

4-(Trifluoromethoxy)benzyl mercaptan

Work with [4-(Trifluoromethoxy)phenyl]methanethiol

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

4-(Trifluoromethoxy)benzenemethanol1736-74-960 % similar 4-Trifluoromethoxybenzyl bromide50824-05-060 % similar 4-(Trifluoromethoxy)benzyl chloride65796-00-160 % similar 4-(Trifluoromethoxy)benzylamine93919-56-360 % similar 4-(Trifluoromethoxy)thiophenol169685-29-455 % similar 4-(Trifluoromethoxy)phenylacetonitrile49561-96-855 % similar 1-Fluoro-4-(trifluoromethoxy)benzene352-67-052 % similar 2-[4-(Trifluoromethoxy)phenyl]acetic acid4315-07-551 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

4-((Trifluoromethyl)thio)benzenemethanol56456-52-1

Elsewhere

PubChem CAS Common Chemistry NIST WebBook