1,1,1,2,2,3,3,4,4-nonafluoro-8-iodooctane

• ChemBase ID: 15271
• Molecular Formular: C8H8F9I
• Molecular Mass: 402.0392188
• Monoisotopic Mass: 401.95270224
• SMILES: C(C(C(C(CCCCI)(F)F)(F)F)(F)F)(F)(F)F
• Canonical SMILES: ICCCCC(C(C(C(F)(F)F)(F)F)(F)F)(F)F
• InChI: InChI=1S/C8H8F9I/c9-5(10,3-1-2-4-18)6(11,12)7(13,14)8(15,16)17/h1-4H2
• InChIKey: HUMXDBZLFGYHCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,2,2,3,3,4,4-nonafluoro-8-iodooctane
• IUPAC Traditional name: 1,1,1,2,2,3,3,4,4-nonafluoro-8-iodooctane
• Synonyms: 8-Iodo-1,1,1,2,2,3,3,4,4-nonafluorooctane

Database IDs

• MDL Number: MFCD06247808
• PubChem SID: 160978578
• PubChem CID: 12015789

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.302002
• LogD (pH = 7.4): 5.302002
• Log P: 5.302002
• Molar Refractivity: 53.22 cm^3
• Polarizability: 20.405333 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Boiling Point: 96-97°C/25mm

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%