4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-ene

• ChemBase ID: 99447
• Molecular Formular: C9H5F13
• Molecular Mass: 360.1152416
• Monoisotopic Mass: 360.01836702
• SMILES: FC(C(C(C(F)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)/C=C/C)F
• Canonical SMILES: C/C=C/C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H5F13/c1-2-3-4(10,11)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h2-3H,1H3
• InChIKey: ZYHWHNDIVSRFMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-ene
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoronon-2-ene
• Synonyms: 1H, 1H,1H,2H,3H-Perfluoronon-2-ene 97%

Database IDs

• CAS Number: 80793-20-0
• MDL Number: MFCD00156022
• PubChem SID: 162085712
• PubChem CID: 5708696

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.74772
• LogD (pH = 7.4): 5.74772
• Log P: 5.74772
• Molar Refractivity: 45.5953 cm^3
• Polarizability: 16.726591 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 66°C/83mm

Safety Information

• Storage Warning: Irritant