1,1,1-trifluoro-3-phenylpropan-2-ol

• ChemBase ID: 96453
• Molecular Formular: C9H9F3O
• Molecular Mass: 190.1623696
• Monoisotopic Mass: 190.06054957
• SMILES: FC(C(Cc1ccccc1)O)(F)F
• Canonical SMILES: OC(C(F)(F)F)Cc1ccccc1
• InChI: InChI=1S/C9H9F3O/c10-9(11,12)8(13)6-7-4-2-1-3-5-7/h1-5,8,13H,6H2
• InChIKey: UPFLNTYTTUCHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-phenylpropan-2-ol
• IUPAC Traditional name: 1,1,1-trifluoro-3-phenylpropan-2-ol
• Synonyms: 1,1,1-trifluoro-3-phenylpropan-2-ol

Database IDs

• CAS Number: 330-72-3
• MDL Number: MFCD00178722
• PubChem SID: 162083102
• PubChem CID: 2781530

CALCULATED PROPERTIES

• Acid pKa: 11.301124
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.50942
• LogD (pH = 7.4): 2.509366
• Log P: 2.5094206
• Molar Refractivity: 42.7492 cm^3
• Polarizability: 15.733134 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: TECH