4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptan-1-ol

• ChemBase ID: 98639
• Molecular Formular: C7H6F9IO
• Molecular Mass: 404.0120388
• Monoisotopic Mass: 403.93196679
• SMILES: OCC(CC(C(C(F)(C(F)(F)F)F)(F)F)(F)F)I
• Canonical SMILES: OCC(CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C7H6F9IO/c8-4(9,1-3(17)2-18)5(10,11)6(12,13)7(14,15)16/h3,18H,1-2H2
• InChIKey: HWYUEAAHUZJSMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,7-nonafluoro-2-iodoheptan-1-ol
• Synonyms: 2-Iodo-1H,1H,2H,3H,3H-nonafluoroheptan-1-ol; 3-Nonafluorobutyl-2-iodopropanol 97%

Database IDs

• CAS Number: 80233-96-1
• MDL Number: MFCD00236068
• PubChem SID: 162085027
• PubChem CID: 157608

CALCULATED PROPERTIES

• Acid pKa: 14.607741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.9670486
• LogD (pH = 7.4): 3.9670486
• Log P: 3.9670486
• Molar Refractivity: 49.5391 cm^3
• Polarizability: 19.537607 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Density: 1.972
• Refractive Index: 1.403

Safety Information

• Storage Warning: Irritant