1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-[(heptafluoropropan-2-yl)oxy]-6-iodohexane

• ChemBase ID: 99042
• Molecular Formular: C9F19IO
• Molecular Mass: 611.9698308
• Monoisotopic Mass: 611.8690488
• SMILES: O(C(C(F)(F)F)(C(F)(F)F)F)C(C(C(C(C(C(F)(F)I)(F)F)(F)F)(F)F)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(OC(C(F)(F)F)(C(F)(F)F)F)F
• InChI: InChI=1S/C9F19IO/c10-1(11,3(14,15)8(25,26)29)2(12,13)4(16,17)9(27,28)30-5(18,6(19,20)21)7(22,23)24
• InChIKey: LFJNSTDXWXWXRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-[(heptafluoropropan-2-yl)oxy]-6-iodohexane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-[(heptafluoropropan-2-yl)oxy]-6-iodohexane
• Synonyms: 1-Iodoperfluoro(6-isopropoxyhexane); 9-Iodoperfluoro(2-methyl-3-oxanonane)

Database IDs

• CAS Number: 25080-18-6
• PubChem SID: 162085342
• PubChem CID: 32783

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 8.21
• LogD (pH = 7.4): 8.21
• Log P: 8.21
• Molar Refractivity: 61.3312 cm^3
• Polarizability: 24.37407 Å^3
• Polar Surface Area: 9.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 70-73°C/25mm
• Flash Point: none°C

Safety Information

• Storage Warning: Irritant