bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy]phosphinic acid

• ChemBase ID: 162388
• Molecular Formular: C20H9F34O4P
• Molecular Mass: 990.2025298
• Monoisotopic Mass: 989.96955488
• SMILES: O(CCC(F)(F)C(F)(F)C(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)C(F)(F)C(F)(F)F)O
• Canonical SMILES: FC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(CCOP(=O)(OCCC(C(C(C(C(C(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F
• InChI: InChI=1S/C20H9F34O4P/c21-5(22,7(25,26)9(29,30)11(33,34)13(37,38)15(41,42)17(45,46)19(49,50)51)1-3-57-59(55,56)58-4-2-6(23,24)8(27,28)10(31,32)12(35,36)14(39,40)16(43,44)18(47,48)20(52,53)54/h1-4H2,(H,55,56)
• InChIKey: AFWOYEYXUDHGHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxy]phosphinic acid
• IUPAC Traditional name: bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluorodecyl)oxyphosphinic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-Heptadecafluoro-1-decanol 1,1'-(Hydrogen Phosphate); Bis[2-(perfluorooctyl)ethyl] Phosphate

Database IDs

• CAS Number: 678-41-1
• PubChem SID: 162256523
• PubChem CID: 3022253

CALCULATED PROPERTIES

• Acid pKa: 1.9369533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 9.646473
• LogD (pH = 7.4): 9.61957
• Log P: 11.995614
• Molar Refractivity: 108.7723 cm^3
• Polarizability: 43.421413 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 22
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Methanol
• Apperance: Off-White Solid
• Melting Point: 94-97°C

Safety Information

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

DETAILS

Toronto Research Chemicals - B516320

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