3,3,4,4,5,5,6,6-octafluoro-1,8-diiodooctane

• ChemBase ID: 8830
• Molecular Formular: C8H8F8I2
• Molecular Mass: 509.9452856
• Monoisotopic Mass: 509.85877202
• SMILES: C(CC(C(C(C(CCI)(F)F)(F)F)(F)F)(F)F)I
• Canonical SMILES: ICCC(C(C(C(CCI)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H8F8I2/c9-5(10,1-3-17)7(13,14)8(15,16)6(11,12)2-4-18/h1-4H2
• InChIKey: IGGDHHHKQANRAY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,3,4,4,5,5,6,6-octafluoro-1,8-diiodooctane
• IUPAC Traditional name: 3,3,4,4,5,5,6,6-octafluoro-1,8-diiodooctane
• Synonyms: 1,8-Diiodo-1H,1H,2H,2H,7H,7H,8H,8H-perfluorooctane; 1,8-Diiodo-3,3,4,4,5,5,6,6-octafluorooctane 97%; 1,8-Diiodo-3,3,4,4,5,5,6,6-octafluorooctane

Database IDs

• CAS Number: 2681-00-7
• MDL Number: MFCD00153129
• PubChem SID: 160972137
• PubChem CID: 2737097

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 6.0752277
• LogD (pH = 7.4): 6.0752277
• Log P: 6.0752277
• Molar Refractivity: 64.6956 cm^3
• Polarizability: 25.866789 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 91-93°C

Safety Information

• Storage Warning: TOXIC; Toxic
• TSCA Listed: false

Product Information

• Purity: 97%