4-((Trifluoromethyl)thio)benzenemethanol

C8H7F3OSCAS 56456-52-1208.20 g/mol

Open in Covalent MOL file
HOSFFF
AlcoholAlkyl halideSulfide

Properties

Molecular formula
C8H7F3OS
Molar mass
208.20 g/mol
Exact mass
208.0170 Da
logP
2.79Crippen estimate
Polar surface area
20.2 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Hazards

Warning
Irritant (GHS07)

Aggregated from 5 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number
56456-52-1
SMILES
OCc1ccc(SC(F)(F)F)cc1
InChIKey
KCWQNXIWNNTUIJ-UHFFFAOYSA-N
InChI
InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2

Weigh it out

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

Names and synonyms

5 names
  • 4-[(Trifluoromethyl)thio]benzenemethanol
  • Benzenemethanol, 4-[(trifluoromethyl)thio]-
  • 4-[(Trifluoromethyl)thio]benzyl alcohol
  • [4-(Trifluoromethylsulfanyl)phenyl]methanol
  • [4-[(Trifluoromethyl)sulfanyl]phenyl]methanol

Work with 4-((Trifluoromethyl)thio)benzenemethanol

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-(Trifluoromethylthio)benzylamine128273-56-360 % similar 1-(Bromomethyl)-4-[(trifluoromethyl)thio]benzene21101-63-360 % similar 4-(Trifluoromethylthio)phenol461-84-755 % similar 4-(Trifluoromethylthio)phenylacetonitrile70124-90-255 % similar 4-(Trifluoromethylthio)phenylacetic acid102582-93-454 % similar 4-[(Trifluoromethyl)thio]benzeneacetic acid243977-23-354 % similar 4-(Trifluoromethylthio)benzonitrile332-26-350 % similar 4-(Trifluoromethylthio)bromobenzene333-47-150 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

[4-(Trifluoromethoxy)phenyl]methanethiol175278-03-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook