1-(pentafluorophenyl)propan-2-ol

• ChemBase ID: 98602
• Molecular Formular: C9H7F5O
• Molecular Mass: 226.143296
• Monoisotopic Mass: 226.04170594
• SMILES: OC(C)Cc1c(c(c(c(c1F)F)F)F)F
• Canonical SMILES: CC(Cc1c(F)c(F)c(c(c1F)F)F)O
• InChI: InChI=1S/C9H7F5O/c1-3(15)2-4-5(10)7(12)9(14)8(13)6(4)11/h3,15H,2H2,1H3
• InChIKey: VENFBZQYBFCNLS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pentafluorophenyl)propan-2-ol
• IUPAC Traditional name: 1-(pentafluorophenyl)propan-2-ol
• Synonyms: 1-(2-Hydroxyprop-1-yl)-2,3,4,5,6-pentafluorobenzene; 1-(Perfluorophenyl)propan-2-ol; alpha-Methyl-2,3,4,5,6-pentafluorophenethyl alcohol 97%

Database IDs

• CAS Number: 1988-60-9
• MDL Number: MFCD00086181
• PubChem SID: 162084998
• PubChem CID: 262949

CALCULATED PROPERTIES

• Acid pKa: 15.29869
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.624642
• LogD (pH = 7.4): 2.624642
• Log P: 2.624642
• Molar Refractivity: 43.1297 cm^3
• Polarizability: 15.47524 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 81-82°C
• Boiling Point: 67-68°C/5mm
• Flash Point: 77°C
• Refractive Index: 1.4462

Safety Information

• Storage Warning: Irritant