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

• ChemBase ID: 11999
• Molecular Formular: C8HF16I
• Molecular Mass: 527.9724612
• Monoisotopic Mass: 527.88674955
• SMILES: C(I)(C(C(C(C(C(C(C(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(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)F
• InChI: InChI=1S/C8HF16I/c9-1(10)2(11,12)3(13,14)4(15,16)5(17,18)6(19,20)7(21,22)8(23,24)25/h1H
• InChIKey: YGSSMEJGAVBONC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1-iodooctane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1-iodooctane
• Synonyms: 8H-Perfluorooctyl iodide; 8H-1-Iodoperfluorooctane; 8H-Perfluorooctyl iodide 97%

Database IDs

• CAS Number: 79162-64-4
• MDL Number: MFCD00236712
• PubChem SID: 160975306
• PubChem CID: 2776309

CALCULATED PROPERTIES

• Acid pKa: 19.78678
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.522
• LogD (pH = 7.4): 6.522
• Log P: 6.522
• Molar Refractivity: 52.9622 cm^3
• Polarizability: 21.444458 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%