1,1,1,2,2,3,3,4,4-nonafluorohexane

• ChemBase ID: 98086
• Molecular Formular: C6H5F9
• Molecular Mass: 248.0895288
• Monoisotopic Mass: 248.02475414
• SMILES: FC(F)(F)C(C(F)(F)C(F)(CC)F)(F)F
• Canonical SMILES: CCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C6H5F9/c1-2-3(7,8)4(9,10)5(11,12)6(13,14)15/h2H2,1H3
• InChIKey: RTGGFPLAKRCINA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4-nonafluorohexane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluorohexane
• Synonyms: 1H,1H,1H,2H,2H-Nonafluorohexane 99%

Database IDs

• CAS Number: 38436-17-8
• MDL Number: MFCD07784187
• PubChem SID: 162084552
• PubChem CID: 11230396

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.8791783
• LogD (pH = 7.4): 3.8791783
• Log P: 3.8791783
• Molar Refractivity: 30.8061 cm^3
• Polarizability: 11.565012 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 63°C
• Density: 1.428

Safety Information

• Storage Warning: Irritant