2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1,1-diol

• ChemBase ID: 95392
• Molecular Formular: C7H4F12O2
• Molecular Mass: 348.0862984
• Monoisotopic Mass: 348.00196801
• SMILES: OC(C(C(C(C(F)(F)C(F)(F)C(F)F)(F)F)(F)F)(F)F)O
• Canonical SMILES: OC(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C7H4F12O2/c8-1(9)3(10,11)5(14,15)7(18,19)6(16,17)4(12,13)2(20)21/h1-2,20-21H
• InChIKey: CTPJWMXVKNDLCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1,1-diol
• IUPAC Traditional name: 2,2,3,3,4,4,5,5,6,6,7,7-dodecafluoroheptane-1,1-diol
• Synonyms: 7H-Perfluoro-1-heptaldehyde hydrate; 1H,7H-Perfluoroheptane-1,1-diol 97%

Database IDs

• CAS Number: 812-87-3
• MDL Number: MFCD00155770
• PubChem SID: 162082041
• PubChem CID: 2776121

CALCULATED PROPERTIES

• Acid pKa: 9.522452
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.086707
• LogD (pH = 7.4): 3.0834877
• Log P: 3.0867484
• Molar Refractivity: 37.1916 cm^3
• Polarizability: 15.184673 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67°C

Safety Information

• Storage Warning: Irritant