3,3,4,4,5,5,6,6-octafluoroocta-1,7-diene

• ChemBase ID: 9959
• Molecular Formular: C8H6F8
• Molecular Mass: 254.1204656
• Monoisotopic Mass: 254.03417595
• SMILES: C(=C)C(C(C(C(C=C)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: C=CC(C(C(C(C=C)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H6F8/c1-3-5(9,10)7(13,14)8(15,16)6(11,12)4-2/h3-4H,1-2H2
• InChIKey: XRSMAKAYKVRPSA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6-octafluoroocta-1,7-diene
• IUPAC Traditional name: 3,3,4,4,5,5,6,6-octafluoroocta-1,7-diene
• Synonyms: 1,4-Divinyloctafluorobutane; 3,3,4,4,5,5,6,6-Octafluoroocta-1,7-diene; 1H,1H,2H,7H,8H,8H-Perfluoroocta-1,7-diene

Database IDs

• CAS Number: 678-65-9
• MDL Number: MFCD00077520
• PubChem SID: 160973266
• PubChem CID: 69620

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.4365954
• LogD (pH = 7.4): 4.4365954
• Log P: 4.4365954
• Molar Refractivity: 38.9664 cm^3
• Polarizability: 14.2216215 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 123°C; 61°C/10mm
• Density: 1.361; 1.373
• Refractive Index: 1.335

Safety Information

• Storage Warning: FLAMMABLE; Flammable
• TSCA Listed: false

Product Information

• Purity: 97%