2,2-difluoro-1-phenylethan-1-ol

• ChemBase ID: 98156
• Molecular Formular: C8H8F2O
• Molecular Mass: 158.1453264
• Monoisotopic Mass: 158.05432132
• SMILES: OC(c1ccccc1)C(F)F
• Canonical SMILES: OC(c1ccccc1)C(F)F
• InChI: InChI=1S/C8H8F2O/c9-8(10)7(11)6-4-2-1-3-5-6/h1-5,7-8,11H
• InChIKey: XOYZGEQHDLLDHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2-difluoro-1-phenylethan-1-ol
• IUPAC Traditional name: 2,2-difluoro-1-phenylethanol
• Synonyms: 2,2-Difluoro-1-phenylethan-1-ol; alpha-(Difluoromethyl)benzyl alcohol

Database IDs

• CAS Number: 345-64-2
• PubChem SID: 162084615
• PubChem CID: 9942210

CALCULATED PROPERTIES

• Acid pKa: 12.070256
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.7319988
• LogD (pH = 7.4): 1.7319896
• Log P: 1.7319989
• Molar Refractivity: 37.1045 cm^3
• Polarizability: 14.115155 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant