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

• ChemBase ID: 8908
• Molecular Formular: C8F16I2
• Molecular Mass: 653.8689912
• Monoisotopic Mass: 653.78339752
• SMILES: C(C(C(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(C(I)(F)F)(F)F
• Canonical SMILES: FC(C(C(C(I)(F)F)(F)F)(F)F)(C(C(C(C(I)(F)F)(F)F)(F)F)(F)F)F
• InChI: InChI=1S/C8F16I2/c9-1(10,3(13,14)5(17,18)7(21,22)25)2(11,12)4(15,16)6(19,20)8(23,24)26
• InChIKey: SRDQTCUHAMDAMG-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-1,8-diiodooctane
• IUPAC Traditional name: 1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-1,8-diiodooctane
• Synonyms: 1,8-Diiodoperfluorooctane; 1,8-Diiodohexadecafluorooctane; Perfluoro-1,8-diiodooctane 98%; Hexadecafluoro-1,8-diiodooctane; 1,8-二碘代全氟辛烷

Database IDs

• CAS Number: 335-70-6
• MDL Number: MFCD00236093
• PubChem SID: 24872008; 160972215
• PubChem CID: 528190

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 7.3464
• LogD (pH = 7.4): 7.3464
• Log P: 7.3464
• Molar Refractivity: 66.8266 cm^3
• Polarizability: 27.019377 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 65°C; 73-77 °C(lit.); 75-76°C
• Boiling Point: 112°C/25mm; 74-76°C/76mm

Safety Information

• Storage Warning: IRRITANT; Irritant/Keep Cold
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 98%
• Linear Formula: I(CF2)8I

DETAILS

Sigma Aldrich - 484997

Packaging
1 g in glass bottle