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

• ChemBase ID: 93141
• Molecular Formular: C8H8F2OS
• Molecular Mass: 190.2103264
• Monoisotopic Mass: 190.02639232
• SMILES: OCc1c(cccc1)SC(F)F
• Canonical SMILES: OCc1ccccc1SC(F)F
• InChI: InChI=1S/C8H8F2OS/c9-8(10)12-7-4-2-1-3-6(7)5-11/h1-4,8,11H,5H2
• InChIKey: JUVQZOQEFRPHIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[(difluoromethyl)sulfanyl]phenyl}methanol
• IUPAC Traditional name: {2-[(difluoromethyl)sulfanyl]phenyl}methanol
• Synonyms: 2-(Difluoromethylthio)benzyl alcohol; {2-[(difluoromethyl)sulfanyl]phenyl}methanol

Database IDs

• MDL Number: MFCD01631520
• PubChem SID: 162079826
• PubChem CID: 2774167

CALCULATED PROPERTIES

• Acid pKa: 14.78735
• 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: 17.16869 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

Safety Information

• Storage Warning: Irritant/Stench

Product Information

• Purity: 95%