bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]phosphinic acid

• ChemBase ID: 162387
• Molecular Formular: C16H9F26O4P
• Molecular Mass: 790.1725042
• Monoisotopic Mass: 789.98232912
• SMILES: O(CCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)P(=O)(OCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)O
• Canonical SMILES: FC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F
• InChI: InChI=1S/C16H9F26O4P/c17-5(18,7(21,22)9(25,26)11(29,30)13(33,34)15(37,38)39)1-3-45-47(43,44)46-4-2-6(19,20)8(23,24)10(27,28)12(31,32)14(35,36)16(40,41)42/h1-4H2,(H,43,44)
• InChIKey: ZDYYWMSLMLTXDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxy]phosphinic acid
• IUPAC Traditional name: bis(3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluorooctyl)oxyphosphinic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,8-Tridecafluoro-1-octanol 1,1'-(Hydrogen Phosphate); Bis[2-(perfluorohexyl)ethyl] Phosphate

Database IDs

• CAS Number: 57677-95-9
• PubChem SID: 162256522
• PubChem CID: 14550408

CALCULATED PROPERTIES

• LogD (pH = 5.5): 6.843902
• LogD (pH = 7.4): 6.816999
• Log P: 9.193044
• Molar Refractivity: 90.1003 cm^3
• Polarizability: 35.78508 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false
• Acid pKa: 1.9369533
• H Acceptors: 2
• H Donor: 1

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 62-64°C

Safety Information

• Storage Condition: Hygroscopic, -20°C Freezer, Under Inert Atmosphere

DETAILS

Toronto Research Chemicals - B516300

Fluoro phosphates useful as surfactants, surface treating agents, leveling agents.