3,3,4,5,5,5-hexafluoropentan-2-ol

• ChemBase ID: 6562
• Molecular Formular: C5H6F6O
• Molecular Mass: 196.0909592
• Monoisotopic Mass: 196.03228413
• SMILES: OC(C)C(C(C(F)(F)F)F)(F)F
• Canonical SMILES: CC(C(C(C(F)(F)F)F)(F)F)O
• InChI: InChI=1S/C5H6F6O/c1-2(12)4(7,8)3(6)5(9,10)11/h2-3,12H,1H3
• InChIKey: BBNMWXDGNGRANP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,5,5,5-hexafluoropentan-2-ol
• IUPAC Traditional name: 3,3,4,5,5,5-hexafluoropentan-2-ol
• Synonyms: 3,3,4,5,5,5-Hexafluoro-2-pentanol; 3,3,4,5,5,5-Hexafluoropentan-2-ol

Database IDs

• CAS Number: 2711-81-1
• MDL Number: MFCD00155852
• PubChem SID: 160969869
• PubChem CID: 2775019

CALCULATED PROPERTIES

• Acid pKa: 12.720312
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.8144937
• LogD (pH = 7.4): 1.8144916
• Log P: 1.8144938
• Molar Refractivity: 27.0686 cm^3
• Polarizability: 10.319562 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 119-121°C/747mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 97%