N-(3,5-二氨基-2,4,6-三硝基苯基)-3,5-二硝基-1H-吡唑-4-胺的合成、结构与性能OA

Starting from 3,5-dichloroanisole,2,4,6-trinitro-3,5-dichloroanisole was obtained via nitration with mixed acid,which was then reacted with 4-aminopyrazole to afford 3-chloro-5-methoxy-2,4,6-trinitro-N-(1H-pyrazol-4-yl)aniline(1).Sub-sequent nitration of compound 1 with fuming nitric acid followed by amination with aqueous ammonia successfully yielded N-(3,5-diamino-2,4,6-trinitrophenyl)-3,5-dinitro-1H-pyrazol-4-amine(4).The structures of the target compounds were charac-terized by fourier transform infrared spectroscopy,nuclear magnetic resonance,elemental analysis and single-crystal X-ray dif-fraction.The detonation properties were calculated using the EXPLO5 software.A simultaneous thermogravimetry-differential scanning calorimetry analyzer and impact/friction sensitivity testers were employed to determine the thermal decomposition tem-perature and mechanical sensitivities,respectively.The results show that compound 4 crystallizes in the monoclinic crystal sys-tem with the P21 space group.Its unit cell parameters are a=6.2175(2)Å,b=9.2348(4)Å,c=12.5837(5)Å,giving a density of 1.91 g·cm-3(170 K).The theoretical detonation velocity and detonation pressure are 8576 m·s-1 and 32.1 GPa,respectively.Its thermal decomposition temperature is 217℃;the impact sensitivity is 15 J and the friction sensitivity is 160 N.Compound 4 ex-hibits favorable detonation performance and thermal stability.