1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-iodohexane

• ChemBase ID: 98760
• Molecular Formular: C6HF12I
• Molecular Mass: 427.9574484
• Monoisotopic Mass: 427.89313667
• SMILES: FC(C(F)(C(F)(F)C(C(I)(F)F)(F)F)F)(C(F)F)F
• Canonical SMILES: FC(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C6HF12I/c7-1(8)2(9,10)3(11,12)4(13,14)5(15,16)6(17,18)19/h1H
• InChIKey: LCUJIKCXBBVFQF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-iodohexane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6-dodecafluoro-1-iodohexane
• Synonyms: 6H-1-Iodoperfluorohexane; 6H-Perfluorohexyl iodide 97%

Database IDs

• CAS Number: 63703-16-2
• MDL Number: MFCD00155779
• PubChem SID: 162085129
• PubChem CID: 2776170

CALCULATED PROPERTIES

• Acid pKa: 19.786766
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 4.853
• LogD (pH = 7.4): 4.853
• Log P: 4.853
• Molar Refractivity: 43.6262 cm^3
• Polarizability: 17.617453 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 109°C/630mm

Safety Information

• Storage Warning: Irritant