4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-iododecan-1-ol

• ChemBase ID: 93237
• Molecular Formular: C10H6F15IO
• Molecular Mass: 554.034558
• Monoisotopic Mass: 553.92238611
• SMILES: OCC(CC(F)(F)C(F)(F)C(F)(F)C(C(C(F)(F)C(F)(F)F)(F)F)(F)F)I
• Canonical SMILES: OCC(CC(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)I
• InChI: InChI=1S/C10H6F15IO/c11-4(12,1-3(26)2-27)5(13,14)6(15,16)7(17,18)8(19,20)9(21,22)10(23,24)25/h3,27H,1-2H2
• InChIKey: DQVFKOBJDNVRJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-iododecan-1-ol
• IUPAC Traditional name: 4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-pentadecafluoro-2-iododecan-1-ol
• Synonyms: 2-Iodo-1H,1H,2H,3H,3H-perfluorodecan-1-ol 97%

Database IDs

• CAS Number: 16083-64-0
• MDL Number: MFCD07366523
• PubChem SID: 162079922
• PubChem CID: 2783374

CALCULATED PROPERTIES

• Acid pKa: 14.607741
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 6.068977
• LogD (pH = 7.4): 6.068977
• Log P: 6.068977
• Molar Refractivity: 63.5431 cm^3
• Polarizability: 25.216942 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 68-71°C
• Boiling Point: 115°C/15mm

Safety Information

• Storage Warning: Irritant