4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol

• ChemBase ID: 12000
• Molecular Formular: C11H6F17IO
• Molecular Mass: 604.0420644
• Monoisotopic Mass: 603.91919255
• SMILES: C(CC(C(C(C(C(C(F)(F)C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(I)CO
• Canonical SMILES: OCC(CC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C11H6F17IO/c12-4(13,1-3(29)2-30)5(14,15)6(16,17)7(18,19)8(20,21)9(22,23)10(24,25)11(26,27)28/h3,30H,1-2H2
• InChIKey: WNOHMWCTVWXSJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-2-iodoundecan-1-ol
• Synonyms: 1H,1H,2H,3H,3H-2-Iodoperfluoroundecan-1-ol; 3-Perfluorooctyl-2-iodopropanol 97%; 1H,1H,2H,3H,3H-2-Iodoperfluoroundecan-1-ol

Database IDs

• CAS Number: 38550-45-7
• MDL Number: MFCD00236072
• PubChem SID: 160975307
• PubChem CID: 170065

CALCULATED PROPERTIES

• Acid pKa: 14.607741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.7696195
• LogD (pH = 7.4): 6.7696195
• Log P: 6.7696195
• Molar Refractivity: 68.2111 cm^3
• Polarizability: 27.118471 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 97%