2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol

• ChemBase ID: 8263
• Molecular Formular: C5H3F9O
• Molecular Mass: 250.0623488
• Monoisotopic Mass: 250.0040187
• SMILES: C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C5H3F9O/c6-2(7,1-15)3(8,9)4(10,11)5(12,13)14/h15H,1H2
• InChIKey: PJRIQFXPYMVWOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,5-nonafluoropentan-1-ol
• Synonyms: (Perfluorobut-1-yl)methanol; 2,2,3,3,4,4,5,5,5-Nonafluoropentan-1-ol; 1H,1H-Nonafluoropentan-1-ol 97%; 1H,1H-Perfluoropentan-1-ol

Database IDs

• CAS Number: 355-28-2
• MDL Number: MFCD00236714
• PubChem SID: 160971570
• PubChem CID: 2782394

CALCULATED PROPERTIES

• Acid pKa: 12.620877
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5384474
• LogD (pH = 7.4): 2.5384448
• Log P: 2.5384474
• Molar Refractivity: 27.7154 cm^3
• Polarizability: 10.752564 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 110-111°C; 77°C/173mm
• Flash Point: none°C
• Density: 1.664
• Refractive Index: 1.300

Safety Information

• Storage Warning: IRRITANT; Irritant/Moisture Sensitive/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 97%