1,1-difluoro-2-phenylpropan-2-ol

• ChemBase ID: 98155
• Molecular Formular: C9H10F2O
• Molecular Mass: 172.1719064
• Monoisotopic Mass: 172.06997138
• SMILES: OC(c1ccccc1)(C)C(F)F
• Canonical SMILES: FC(C(c1ccccc1)(O)C)F
• InChI: InChI=1S/C9H10F2O/c1-9(12,8(10)11)7-5-3-2-4-6-7/h2-6,8,12H,1H3
• InChIKey: QVXMBAFMKZTZTD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-difluoro-2-phenylpropan-2-ol
• IUPAC Traditional name: 1,1-difluoro-2-phenylpropan-2-ol
• Synonyms: alpha-(Difluoromethyl)-alpha-methylbenzyl alcohol; Difluoromethyl(methyl)phenylcarbinol; 1,1-Difluoro-2-phenylpropan-2-ol 97%

Database IDs

• CAS Number: 432-88-2
• PubChem SID: 162084614
• PubChem CID: 15783627

CALCULATED PROPERTIES

• Acid pKa: 12.013067
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.0125754
• LogD (pH = 7.4): 2.012565
• Log P: 2.0125756
• Molar Refractivity: 41.7427 cm^3
• Polarizability: 15.930479 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81°C

Safety Information

• Storage Warning: Harmful/Irritant