4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononan-1-ol

• ChemBase ID: 98761
• Molecular Formular: C9H6F13IO
• Molecular Mass: 504.0270516
• Monoisotopic Mass: 503.92557967
• SMILES: FC(C(F)(F)F)(F)C(C(C(F)(F)C(CC(CO)I)(F)F)(F)F)(F)F
• Canonical SMILES: OCC(CC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C9H6F13IO/c10-4(11,1-3(23)2-24)5(12,13)6(14,15)7(16,17)8(18,19)9(20,21)22/h3,24H,1-2H2
• InChIKey: JIDYQTCBVGBFDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluoro-2-iodononan-1-ol
• Synonyms: 3-Perfluorohexyl-2-iodopropan-1-ol 97%

Database IDs

• CAS Number: 38550-44-6
• MDL Number: MFCD00236070
• PubChem SID: 162085130
• PubChem CID: 170064

CALCULATED PROPERTIES

• Acid pKa: 14.607741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.3683343
• LogD (pH = 7.4): 5.368334
• Log P: 5.3683343
• Molar Refractivity: 58.8751 cm^3
• Polarizability: 23.318771 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 49°C
• Boiling Point: 90°C/1.5mm

Safety Information

• Storage Warning: Irritant