4,4,5,5,6,6,6-heptafluorohexane-1,2-diol

• ChemBase ID: 11968
• Molecular Formular: C6H7F7O2
• Molecular Mass: 244.1074024
• Monoisotopic Mass: 244.033427
• SMILES: C(C(CC(C(C(F)(F)F)(F)F)(F)F)O)O
• Canonical SMILES: OCC(CC(C(C(F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C6H7F7O2/c7-4(8,1-3(15)2-14)5(9,10)6(11,12)13/h3,14-15H,1-2H2
• InChIKey: GGHXTGYWFGCELG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluorohexane-1,2-diol
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluorohexane-1,2-diol
• Synonyms: 4,4,5,5,6,6,6-Heptafluorohexane-1,2-diol; 4,4,5,5,6,6,6-Heptafluorohexane-1,2-diol 97%

Database IDs

• CAS Number: 1992-91-2
• MDL Number: MFCD03424477
• PubChem SID: 160975275
• PubChem CID: 2782372

CALCULATED PROPERTIES

• Acid pKa: 14.124173
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.4777728
• LogD (pH = 7.4): 1.4777727
• Log P: 1.4777728
• Molar Refractivity: 33.4617 cm^3
• Polarizability: 12.867644 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 114°C/22mm
• Flash Point: >110°C
• Refractive Index: 1.3516

Safety Information

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

Product Information

• Purity: 97%