2,2,3,3,4,4,5,5,6,6,6-undecafluorohexane-1,1-diol

• ChemBase ID: 98561
• Molecular Formular: C6H3F11O2
• Molecular Mass: 316.0692552
• Monoisotopic Mass: 315.99573976
• SMILES: FC(C(F)(C(F)(F)C(C(F)(F)F)(F)F)F)(F)C(O)O
• Canonical SMILES: OC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C6H3F11O2/c7-2(8,1(18)19)3(9,10)4(11,12)5(13,14)6(15,16)17/h1,18-19H
• InChIKey: KXQOFJJFAGOINP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexane-1,1-diol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,6-undecafluorohexane-1,1-diol
• Synonyms: 2,2,3,3,4,4,5,5,6,6,6-Undecafluorohexane-1,1-diol; 1H-Perfluorohexane-1,1-diol

Database IDs

• CAS Number: 754-79-0
• PubChem SID: 162084968
• PubChem CID: 17763172

CALCULATED PROPERTIES

• Acid pKa: 9.5224495
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.874825
• LogD (pH = 7.4): 2.8716054
• Log P: 2.874866
• Molar Refractivity: 33.4133 cm^3
• Polarizability: 13.445956 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant