4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-1-ol

• ChemBase ID: 9142
• Molecular Formular: C9H7F13O
• Molecular Mass: 378.1305216
• Monoisotopic Mass: 378.0289317
• SMILES: C(C(C(C(C(C(CCCO)(F)F)(F)F)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OCCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H7F13O/c10-4(11,2-1-3-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h23H,1-3H2
• InChIKey: HMGDEQANNRNNKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-1-ol
• Synonyms: 1H,1H,2H,2H,3H,3H-Perfluorononan-1-ol; 3-(Perfluorohexyl)propan-1-ol; 3-(Perfluorohexyl)propanol-1

Database IDs

• CAS Number: 80806-68-4
• MDL Number: MFCD00077578
• PubChem SID: 160972449
• PubChem CID: 2776181

CALCULATED PROPERTIES

• Acid pKa: 15.963853
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.288354
• LogD (pH = 7.4): 4.288354
• Log P: 4.288354
• Molar Refractivity: 46.6718 cm^3
• Polarizability: 17.760965 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 70-80°C/10mm; 80°C/10mm
• Density: 1.629
• Refractive Index: 1.329; 1.3290

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false