1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane

• ChemBase ID: 98792
• Molecular Formular: C9H4F15I
• Molecular Mass: 524.008578
• Monoisotopic Mass: 523.91182143
• SMILES: FC(C(C(C(CCI)(F)F)(F)F)(F)F)(F)C(F)(C(F)(F)F)C(F)(F)F
• Canonical SMILES: ICCC(C(C(C(C(C(F)(F)F)(C(F)(F)F)F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C9H4F15I/c10-3(11,1-2-25)5(13,14)7(17,18)6(15,16)4(12,8(19,20)21)9(22,23)24/h1-2H2
• InChIKey: TWQMZHBMFUUHQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
• IUPAC Traditional name: 1,1,1,2,3,3,4,4,5,5,6,6-dodecafluoro-8-iodo-2-(trifluoromethyl)octane
• Synonyms: 1H,1H,2H,2H-1-Iodoperfluoro(7-methyloctane); 1H,1H,2H,2H-Perfluoro-7-methyloctyl iodide 98%

Database IDs

• CAS Number: 18017-20-4
• MDL Number: MFCD00153252
• PubChem SID: 162085157
• PubChem CID: 2776236

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.61938
• LogD (pH = 7.4): 6.61938
• Log P: 6.61938
• Molar Refractivity: 57.7285 cm^3
• Polarizability: 22.827145 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 86-87°C/19mm
• Density: 1.987
• Refractive Index: 1.364

Safety Information

• Storage Warning: Irritant