Hexafluorocyclotriphosphazene

Catalog NumberACM15599914-1

CAS Number15599-91-4

CategoryPhosphazene Flame Retardant

IUPAC Name	2,2,4,4,6,6-hexafluoro-1,3,5-triaza-2ж╦5,4ж╦5,6ж╦5-triphosphacyclohexa-1,3,5-triene
Molecular Weight	248.93
Molecular Formula	F6N3P3
SMILES	N1=P(N=P(N=P1(F)F)(F)F)(F)F
InChI	InChI=1S/F6N3P3/c1-10(2)7-11(3,4)9-12(5,6)8-10
InChI Key	DKQPXAWBVGCNHG-UHFFFAOYSA-N
Boiling Point	50.9 °C(lit.)
Melting Point	25-30 °C(lit.)
Purity	>97.0%(GC)
Density	2.237 g/cm³ (20 ºC )
Solubility	soluble in Toluene
Appearance	solid
Storage	stored at 2-8°C
MDL Number	MFCD00192400
Packaging	5g
pH	pKa: -27.34±0.27(Predicted)
Refractive Index	1.3183 (589.3 nm 32℃)
Specific Gravity	1.55

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Case Study

Evaluating Hexafluorocyclotriphosphazene as a Flame Retardant for Lithium-Ion Battery Electrolytes

Liu, Changcheng, et al. Case Studies in Thermal Engineering 58 (2024): 104383.

Hexafluorocyclotriphosphazene (HFPN) was used as a flame retardant additive to the lithium-ion battery (LIB) electrolyte in this work. In particular, the systematic effects of the flame retardant on the combustion behavior and fire suppression performance of the electrolyte to alleviate its fire hazard were studied.
Test Methods: A series of tests were carried out to investigate the effect of the flame retardant additive on the LIB electrolyte. Cone calorimetry test was conducted to characterize the HRR, MLR, and THR of the LIB electrolyte with and without the flame retardant at different heat fluxes. The flash point of the electrolyte was measured by using a closed-cup automatic flash point tester. A self-built fine water mist fire extinguishing platform was used to test the fire suppression performance of the LIB electrolyte with and without the flame retardant. Extinguishing time and center pool temperature were also compared and recorded.
Key Results: The addition of HFPN increased the flash point of the electrolyte, significantly decreased the peak heat release rate during the pool-fire test and greatly reduced the extinguishing time and center-pool temperature during the fire suppression experiment with fine water mist, but was also found to generally extend the combustion time and generate significant smoke. It has been proven that HFPN has an effective flame-retardant effect on the electrolyte fire, but there are still economic and safety issues to be further discussed for its commercialization.

Hexafluorocyclotriphosphazene as a Multifunctional Cosolvent for Safe, High-Voltage Lithium Metal Batteries

Li, Yuan, et al. ACS Applied Materials & Interfaces 13.8 (2021): 10141-10148.

This study explored the application of hexafluorocyclotriphosphazene (HFPN) as a key cosolvent in the development of a nonflammable, high-voltage ether-based electrolyte for lithium metal batteries (LMBs). The work addresses the critical limitations of conventional electrolytes: the high flammability and low oxidation stability (<4 V) of ether solvents, and the poor compatibility between lithium metal anodes and carbonate-based electrolytes.
Electrolyte Formulation: A baseline electrolyte of 1M LiTFSI in pure DME was prepared for comparison. The experimental electrolyte was formulated as 1M LiTFSI in a mixed solvent of DME and HFPN with a volume ratio of 4:1 (20 vol% HFPN). LiCoO2 (LCO) was used as a high-voltage cathode material to assemble Li/LCO cells for electrochemical evaluation.
Key Performance: Addition of HFPN rendered the ether electrolyte nonflammable at the tested concentration, raised the measured flash point, expanded the electrochemical stability window (oxidation onset ≈ 4.3 V), and enabled formation of a dense, LiF- and Li3N-rich SEI on Li metal that suppressed dendrite growth. Li/LCO cells assembled with the HFPN-containing electrolyte delivered ~95% capacity retention after 100 cycles with high Coulombic efficiency under the reported testing conditions. These results indicate HFPN can simultaneously address safety (flammability) and high-voltage compatibility issues for ether electrolytes while stabilizing the Li metal interface.

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