4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol

• ChemBase ID: 7392
• Molecular Formular: C9H7F13O2
• Molecular Mass: 394.1299216
• Monoisotopic Mass: 394.02384632
• SMILES: FC(C(C(C(C(C(CC(CO)O)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O
• InChI: InChI=1S/C9H7F13O2/c10-4(11,1-3(24)2-23)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,23-24H,1-2H2
• InChIKey: DAHZCNRVTNHGGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-1,2-diol
• Synonyms: 4,4,5,5,6,6,7,7,8,8,9,9,9-Tridecafluorononane-1,2-diol; 1H,1H,2H,3H,3H-Perfluorononane-1,2-diol 97%; 1H,1H,2H,3H,3H-Perfluorononane-1,2-diol; 1H,1H,2H,3H,3H-Perfluorononane-1,2-diol; 1H,1H,2H,3H,3H-全氟壬烷-1,2-二醇

Database IDs

• CAS Number: 107650-06-6
• EC Number: 000-000-0
• MDL Number: MFCD00042262
• PubChem SID: 160970699
• PubChem CID: 550014

CALCULATED PROPERTIES

• Acid pKa: 14.1243105
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 3.579701
• LogD (pH = 7.4): 3.579701
• Log P: 3.579701
• Molar Refractivity: 47.4657 cm^3
• Polarizability: 18.542137 Å^3
• Polar Surface Area: 40.46 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 60-64°C; 63.5-64°C; 63-64°C
• Boiling Point: 120-130°C; 120-130°C
• Flash Point: >150°C; >150°C(302°F)

Safety Information

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

Product Information

• Purity: 95%; 97%