1,1,1-trifluoro-2-phenylpropan-2-ol

• ChemBase ID: 93235
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: FC(C(c1ccccc1)(C)O)(F)F
• Canonical SMILES: CC(C(F)(F)F)(c1ccccc1)O
• InChI: InChI=1S/C9H9F3O/c1-8(13,9(10,11)12)7-5-3-2-4-6-7/h2-6,13H,1H3
• InChIKey: HYUUEULUXBVXSG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-2-phenylpropan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-2-phenylpropan-2-ol
• Synonyms: 2-Phenyl-1,1,1-trifluoropropan-2-ol 97%

Database IDs

• CAS Number: 426-54-0
• MDL Number: MFCD07366525
• PubChem SID: 162079920
• PubChem CID: 123580

CALCULATED PROPERTIES

• Acid pKa: 10.774307
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5013337
• LogD (pH = 7.4): 2.5011528
• Log P: 2.501336
• Molar Refractivity: 42.6324 cm^3
• Polarizability: 15.796685 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 81-83°C/3mm
• Density: 1.251
• Refractive Index: 1.4656

Safety Information

• Storage Warning: Flammable