bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxy]phosphinic acid

• ChemBase ID: 162386
• Molecular Formular: C24H9F42O4P
• Molecular Mass: 1190.2325554
• Monoisotopic Mass: 1189.95678064
• 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)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)C(F)(F)C(F)(F)F)O
• Canonical SMILES: FC(C(C(C(C(C(C(C(C(C(F)(F)F)(F)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(C(C(F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)(F)F)O)F
• InChI: InChI=1S/C24H9F42O4P/c25-5(26,7(29,30)9(33,34)11(37,38)13(41,42)15(45,46)17(49,50)19(53,54)21(57,58)23(61,62)63)1-3-69-71(67,68)70-4-2-6(27,28)8(31,32)10(35,36)12(39,40)14(43,44)16(47,48)18(51,52)20(55,56)22(59,60)24(64,65)66/h1-4H2,(H,67,68)
• InChIKey: FHENBBPEACDTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis[(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxy]phosphinic acid
• IUPAC Traditional name: bis(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-henicosafluorododecyl)oxyphosphinic acid
• Synonyms: 3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-Heneicosafluoro-1-dodecanol 1,1'-(Hydrogen Phosphate); Bis[2-(perfluorodecyl)ethyl] Phosphate

Database IDs

• CAS Number: 1895-26-7
• PubChem SID: 162256521
• PubChem CID: 3022255

CALCULATED PROPERTIES

• Acid pKa: 1.9369533
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 12.449044
• LogD (pH = 7.4): 12.42214
• Log P: 14.798185
• Molar Refractivity: 127.4443 cm^3
• Polarizability: 51.06985 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 26
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: White Solid
• Melting Point: 123-125°C

Safety Information

• Storage Condition: -20°C Freezer

DETAILS

Toronto Research Chemicals - B516280

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