hexakis(2,2-difluoroethoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine

• ChemBase ID: 94055
• Molecular Formular: C12H18F12N3O6P3
• Molecular Mass: 621.1899414
• Monoisotopic Mass: 621.02168384
• SMILES: N1=P(N=P(N=P1(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F
• Canonical SMILES: FC(COP1(=NP(=NP(=N1)(OCC(F)F)OCC(F)F)(OCC(F)F)OCC(F)F)OCC(F)F)F
• InChI: InChI=1S/C12H18F12N3O6P3/c13-7(14)1-28-34(29-2-8(15)16)25-35(30-3-9(17)18,31-4-10(19)20)27-36(26-34,32-5-11(21)22)33-6-12(23)24/h7-12H,1-6H2
• InChIKey: ZENPVEFDWIHAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: hexakis(2,2-difluoroethoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• IUPAC Traditional name: hexakis(2,2-difluoroethoxy)-1,3,5,2$l^{5},4$l^{5},6$l^{5}-triazatriphosphinine
• Synonyms: 2,2,4,4,6,6-Hexakis(2,2-difluoroethoxy)-1,3,5-triazatriphosphinine; Hexakis(2,2-difluoroethoxy)phosphazene 97%

Database IDs

• CAS Number: 186817-57-2
• MDL Number: MFCD07784333
• PubChem SID: 162080710
• PubChem CID: 44717242

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.644102
• LogD (pH = 7.4): 2.644104
• Log P: 2.644104
• Molar Refractivity: 100.332 cm^3
• Polarizability: 37.78356 Å^3
• Polar Surface Area: 92.46 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 41-42°C

Safety Information

• Storage Warning: Irritant