1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-iodooctane

• ChemBase ID: 7691
• Molecular Formular: C8ClF16I
• Molecular Mass: 562.4175212
• Monoisotopic Mass: 561.8477772
• SMILES: C(C(C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Cl)(F)F
• Canonical SMILES: FC(C(C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(Cl)F
• InChI: InChI=1S/C8ClF16I/c9-7(22,23)5(18,19)3(14,15)1(10,11)2(12,13)4(16,17)6(20,21)8(24,25)26
• InChIKey: UUDAHXKFALCGJQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-iodooctane
• IUPAC Traditional name: 1-chloro-1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-8-iodooctane
• Synonyms: 1-Chloro-8-iodoperfluorooctane 98%; 1-Chloro-8-iodoperfluorooctane

Database IDs

• CAS Number: 16486-98-9
• MDL Number: MFCD01320707
• PubChem SID: 160970998
• PubChem CID: 2736617

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.427
• LogD (pH = 7.4): 7.427
• Log P: 7.427
• Molar Refractivity: 58.6867 cm^3
• Polarizability: 23.398365 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 74-78°C/4mm

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false

Product Information

• Purity: 98%