2-[(trifluoromethyl)sulfanyl]phenol

• ChemBase ID: 266211
• Molecular Formular: C7H5F3OS
• Molecular Mass: 194.1742096
• Monoisotopic Mass: 194.00132044
• SMILES: C(Sc1c(O)cccc1)(F)(F)F
• Canonical SMILES: Oc1ccccc1SC(F)(F)F
• InChI: InChI=1S/C7H5F3OS/c8-7(9,10)12-6-4-2-1-3-5(6)11/h1-4,11H
• InChIKey: QIVDFUUJJILMTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(trifluoromethyl)sulfanyl]phenol
• IUPAC Traditional name: 2-[(trifluoromethyl)sulfanyl]phenol
• Synonyms: 2-[(trifluoromethyl)sulfanyl]phenol

Database IDs

• MDL Number: MFCD15209618
• PubChem SID: 164322121
• PubChem CID: 10176507

CALCULATED PROPERTIES

• Acid pKa: 8.675064
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.6381185
• LogD (pH = 7.4): 3.6161053
• Log P: 3.6384068
• Molar Refractivity: 41.0244 cm^3
• Polarizability: 15.247935 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 32 - 34°C
• Hydrophobicity(logP): 3.143

Product Information

• Purity: 95%