1,1,1,2,2,3,3-heptafluoronon-4-ene

• ChemBase ID: 98683
• Molecular Formular: C9H11F7
• Molecular Mass: 252.1724624
• Monoisotopic Mass: 252.07489789
• SMILES: FC(F)(F)C(C(/C=C/CCCC)(F)F)(F)F
• Canonical SMILES: CCCC/C=C/C(C(C(F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H11F7/c1-2-3-4-5-6-7(10,11)8(12,13)9(14,15)16/h5-6H,2-4H2,1H3
• InChIKey: DZBBLQUHQSLWOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3-heptafluoronon-4-ene
• IUPAC Traditional name: 1,1,1,2,2,3,3-heptafluoronon-4-ene
• Synonyms: trans-1,1,1,2,2,3,3-Heptafluoronon-4-ene

Database IDs

• CAS Number: 57325-40-3
• MDL Number: MFCD00155836
• PubChem SID: 162085068
• PubChem CID: 5708521

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.9794974
• LogD (pH = 7.4): 4.9794974
• Log P: 4.9794974
• Molar Refractivity: 45.3943 cm^3
• Polarizability: 16.12726 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 77°C/138mm

Safety Information

• Storage Warning: Irritant