3-(Trifluoromethyl)benzyl mercaptan

C₈H₇F₃SCAS 25697-55-6192.20 g/mol

Open in Covalent MOL file

Alkyl halide Thiol

Properties

Molecular formula: C₈H₇F₃S
Molar mass: 192.20 g/mol
Exact mass: 192.0221 Da
logP: 3.14Crippen estimate
Polar surface area: 0.0 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 1

Hazards

Warning

H227 Combustible liquid28.6% of notifiers
H302 Harmful if swallowed100% of notifiers
H312 Harmful in contact with skin100% of notifiers
H315 Causes skin irritation85.7% of notifiers
H319 Causes serious eye irritation85.7% of notifiers
H332 Harmful if inhaled100% of notifiers
H335 May cause respiratory irritation85.7% of notifiers

Aggregated from 7 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P210, 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, P370+P378, P403, P403+P233, P405, P501

Identifiers

CAS number

25697-55-6

SMILES

C1=CC(=CC(=C1)C(F)(F)F)CS

InChIKey

CQIQWIMXCPTQPJ-UHFFFAOYSA-N

InChI

InChI=1S/C8H7F3S/c9-8(10,11)7-3-1-2-6(4-7)5-12/h1-4,12H,5H2

Weigh it out

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

Work with 3-(Trifluoromethyl)benzyl mercaptan

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

3,3'-Bis(trifluoromethyl)diphenylmethane86845-35-468 % similar 3-(Trifluoromethyl)benzylamine2740-83-261 % similar 3-(Trifluoromethyl)benzylic alcohol349-75-761 % similar 3-(Trifluoromethyl)benzyl bromide402-23-361 % similar 3-(Trifluoromethyl)benzyl chloride705-29-361 % similar 3,5-Bis(trifluoromethyl)benzene402-31-358 % similar 1,3-Benzenedimethanethiol41563-69-358 % similar 2-(3-Trifluoromethylphenyl)ethylamine52516-30-058 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Benzyl trifluoromethyl sulfide351-60-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook