1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-iodo-2-(trifluoromethyl)octane

• ChemBase ID: 8538
• Molecular Formular: C9F19I
• Molecular Mass: 595.9704308
• Monoisotopic Mass: 595.87413418
• SMILES: C(C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)(C(F)(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C9F19I/c10-1(7(21,22)23,8(24,25)26)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)9(27,28)29
• InChIKey: VRJGWRPPKVEMMR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 865-77-0
• MDL Number: MFCD00153243
• PubChem SID: 160971845
• PubChem CID: 70082

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.3475
• LogD (pH = 7.4): 7.3475
• Log P: 7.3475
• Molar Refractivity: 58.794 cm^3
• Polarizability: 23.54386 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 190°C

Safety Information

• Storage Warning: Toxic
• TSCA Listed: false

Product Information

• Purity: 98%