{3-[(trifluoromethyl)sulfanyl]phenyl}methanol

• ChemBase ID: 94262
• Molecular Formular: C8H7F3OS
• Molecular Mass: 208.2007896
• Monoisotopic Mass: 208.0169705
• SMILES: OCc1cc(ccc1)SC(F)(F)F
• Canonical SMILES: OCc1cccc(c1)SC(F)(F)F
• InChI: InChI=1S/C8H7F3OS/c9-8(10,11)13-7-3-1-2-6(4-7)5-12/h1-4,12H,5H2
• InChIKey: WFTYAJMQWUPQRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {3-[(trifluoromethyl)sulfanyl]phenyl}methanol
• IUPAC Traditional name: {3-[(trifluoromethyl)sulfanyl]phenyl}methanol
• Synonyms: 3-(Trifluoromethylthio)benzyl alcohol 98%

Database IDs

• CAS Number: 82174-08-1
• MDL Number: MFCD00236341
• PubChem SID: 162080917
• PubChem CID: 2777868

CALCULATED PROPERTIES

• Acid pKa: 14.875122
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.1746223
• LogD (pH = 7.4): 3.1746223
• Log P: 3.1746223
• Molar Refractivity: 45.8594 cm^3
• Polarizability: 17.04294 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5

Safety Information

• Storage Warning: Irritant/Stench