2,2,3,3,4,4,5,5,6,6,6-undecafluorohexan-1-ol

• ChemBase ID: 12082
• Molecular Formular: C6H3F11O
• Molecular Mass: 300.0698552
• Monoisotopic Mass: 300.00082514
• SMILES: C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OCC(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H3F11O/c7-2(8,1-18)3(9,10)4(11,12)5(13,14)6(15,16)17/h18H,1H2
• InChIKey: QZFZPVVDBGXQTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexan-1-ol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexan-1-ol
• Synonyms: 1H,1H-Perfluorohexan-1-ol; 2,2,3,3,4,4,5,5,6,6,6-Eicosalfluorohexan-1-ol; 1H,1H-Perfluorohexan-1-ol 98%

Database IDs

• CAS Number: 423-46-1
• MDL Number: MFCD04038338
• PubChem SID: 160975389
• PubChem CID: 2782405

CALCULATED PROPERTIES

• Acid pKa: 12.621077
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.23909
• LogD (pH = 7.4): 3.2390873
• Log P: 3.23909
• Molar Refractivity: 32.3834 cm^3
• Polarizability: 12.666731 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 128°C
• Flash Point: none°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 98%