3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol

• ChemBase ID: 7259
• Molecular Formular: C6H5F9O
• Molecular Mass: 264.0889288
• Monoisotopic Mass: 264.01966876
• SMILES: C(C(C(C(CCO)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: OCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F9O/c7-3(8,1-2-16)4(9,10)5(11,12)6(13,14)15/h16H,1-2H2
• InChIKey: JCMNMOBHVPONLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol
• IUPAC Traditional name: 3,3,4,4,5,5,6,6,6-nonafluorohexan-1-ol
• Synonyms: 2-(Nonafluorobut-1-yl)ethan-1-ol; 2-(Perfluorobut-1-yl)ethan-1-ol; 3,3,4,4,5,5,6,6,6-Nonafluorohexan-1-ol 97%; 3,3,4,4,5,5,6,6,6-Nonafluoro-1-hexanol; 1H,1H,2H,2H-Perfluorohexan-1-ol; 1H,1H,2H,2H-Perfluorohexan-1-ol; 3,3,4,4,5,5,6,6,6-九氟-1-己醇; 1H,1H,2H,2H-全氟己-1-醇

Database IDs

• CAS Number: 2043-47-2
• EC Number: 218-050-9
• MDL Number: MFCD00039543
• PubChem SID: 24877913; 160970566
• PubChem CID: 74883

CALCULATED PROPERTIES

• Acid pKa: 15.763862
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.8087504
• LogD (pH = 7.4): 2.8087504
• Log P: 2.8087504
• Molar Refractivity: 32.1672 cm^3
• Polarizability: 12.346117 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 140-143 °C(lit.); 140-143°C
• Flash Point: 163.4 °F; 73 °C; 73°C
• Density: 1.59; 1.59 g/mL at 25 °C(lit.)
• Refractive Index: 1.319; n20/D 1.314(lit.)

Safety Information

• Storage Warning: Irritant/Air Sensitive/Store under Argon
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: 97%
• Linear Formula: CF3(CF2)3(CH2)2OH

DETAILS

Sigma Aldrich - 532770

Packaging
25 g in glass bottle