2-(pentafluorophenyl)propan-2-ol

• ChemBase ID: 8622
• Molecular Formular: C9H7F5O
• Molecular Mass: 226.143296
• Monoisotopic Mass: 226.04170594
• SMILES: c1(c(c(c(c(c1F)C(C)(C)O)F)F)F)F
• Canonical SMILES: Fc1c(F)c(F)c(c(c1F)C(O)(C)C)F
• InChI: InChI=1S/C9H7F5O/c1-9(2,15)3-4(10)6(12)8(14)7(13)5(3)11/h15H,1-2H3
• InChIKey: KGZQNFRUGHFDNR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pentafluorophenyl)propan-2-ol
• IUPAC Traditional name: 2-(pentafluorophenyl)propan-2-ol
• Synonyms: 2-(Pentafluorophenyl)-2-propanol; 2-(Pentafluorophenyl)propan-2-ol 97%

Database IDs

• CAS Number: 715-31-1
• MDL Number: MFCD00039613
• PubChem SID: 160971929
• PubChem CID: 262950

CALCULATED PROPERTIES

• Acid pKa: 13.679989
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6165574
• LogD (pH = 7.4): 2.6165571
• Log P: 2.6165574
• Molar Refractivity: 43.0129 cm^3
• Polarizability: 15.530498 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 78-80°C
• Boiling Point: 67-68°C/5mm
• Refractive Index: 1.4465

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%