4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol

• ChemBase ID: 98172
• Molecular Formular: C6H6F7IO
• Molecular Mass: 354.0045324
• Monoisotopic Mass: 353.93516035
• SMILES: OCC(I)CC(F)(C(F)(F)C(F)(F)F)F
• Canonical SMILES: OCC(CC(C(C(F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C6H6F7IO/c7-4(8,1-3(14)2-15)5(9,10)6(11,12)13/h3,15H,1-2H2
• InChIKey: ITASBCIXGRCUAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,6-heptafluoro-2-iodohexan-1-ol
• Synonyms: 1,1,1,2,2,3,3-Heptafluoro-6-hydroxy-5-iodohexane; 2-Iodo-3-(perfluoropropyl)propan-1-ol; 4,4,5,5,6,6,6-Heptafluoro-2-iodohexan-1-ol

Database IDs

• CAS Number: 647-84-7
• PubChem SID: 162084630
• PubChem CID: 15019971

CALCULATED PROPERTIES

• Acid pKa: 14.6077385
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2664058
• LogD (pH = 7.4): 3.2664058
• Log P: 3.2664058
• Molar Refractivity: 44.8711 cm^3
• Polarizability: 17.659 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 72°C/1.5mm
• Density: 1.9635
• Refractive Index: 1.4125

Safety Information

• Storage Warning: Harmful/Irritant/Light Sensitive/Keep Cold