4,4,5,5,6,6,6-heptafluoro-1-iodo-3,3-bis(trifluoromethyl)hex-1-ene

• ChemBase ID: 97351
• Molecular Formular: C8H2F13I
• Molecular Mass: 471.9851916
• Monoisotopic Mass: 471.89936492
• SMILES: FC(C(F)(C(F)(F)C(C(F)(F)F)(C(F)(F)F)/C=C/I)F)(F)F
• Canonical SMILES: I/C=C/C(C(C(C(F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C8H2F13I/c9-4(10,5(11,12)8(19,20)21)3(1-2-22,6(13,14)15)7(16,17)18/h1-2H
• InChIKey: WSFZYWPCOFAVSE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-1-iodo-3,3-bis(trifluoromethyl)hex-1-ene
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-1-iodo-3,3-bis(trifluoromethyl)hex-1-ene
• Synonyms: 1H,2H-Heptafluoro-3,3-bis(trifluoromethyl)-1-iodohex-1-ene 97%

Database IDs

• CAS Number: 126681-21-8
• MDL Number: MFCD00155809
• PubChem SID: 162083961
• PubChem CID: 5374514

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.5850377
• LogD (pH = 7.4): 5.5850377
• Log P: 5.5850377
• Molar Refractivity: 54.8602 cm^3
• Polarizability: 20.6928 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 80°C/70mm

Safety Information

• Storage Warning: Irritant