{4-[(difluoromethyl)sulfanyl]phenyl}methanol

• ChemBase ID: 258221
• Molecular Formular: C8H8F2OS
• Molecular Mass: 190.2103264
• Monoisotopic Mass: 190.02639232
• SMILES: C(Sc1ccc(cc1)CO)(F)F
• Canonical SMILES: OCc1ccc(cc1)SC(F)F
• InChI: InChI=1S/C8H8F2OS/c9-8(10)12-7-3-1-6(5-11)2-4-7/h1-4,8,11H,5H2
• InChIKey: YKCIPFKQNNCPGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {4-[(difluoromethyl)sulfanyl]phenyl}methanol
• IUPAC Traditional name: {4-[(difluoromethyl)sulfanyl]phenyl}methanol
• Synonyms: {4-[(difluoromethyl)thio]phenyl}methanol

Database IDs

• MDL Number: MFCD11857780
• PubChem SID: 164314131
• PubChem CID: 39870444

CALCULATED PROPERTIES

• Acid pKa: 14.947911
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.893667
• LogD (pH = 7.4): 2.893667
• Log P: 2.893667
• Molar Refractivity: 45.8106 cm^3
• Polarizability: 17.16708 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.109

Product Information

• Purity: 95%