Study on the Synthesis Process of 1,3,5‐Triazide‐2,4‐dinitrobenzene

ABSTRACT 1,3,5‐Triazide‐2,4‐dinitrobenzene (TADNB) is an environmentally friendly lead‐free green primary explosive and an important intermediate of benzotrifuroxan, widely used in the field of primary explosives. However, existing synthesis methods suffer from problems such as high raw material ratios, unclear product purity, and expensive reaction solvents, which limit their practical applications. This study successfully prepared TADNB and systematically analyzed its structure using various characterization methods such as high‐performance liquid chromatography, Fourier transform infrared spectroscopy, and nuclear magnetic resonance spectroscopy. The optimal synthesis process parameters for TADNB were determined through orthogonal experiments combined with single‐factor experiments, with n TCDNB :n NaN3 of 1:3.05, m TCDNB :V DMF of 1:6, and V DMF :V H2O of 6:1. The reaction temperature was 25°C, and the reaction time was 1.5 h. The yield was 98.65% and the purity was 94.41%. In addition, the thermal decomposition behavior was studied using thermogravimetric differential scanning calorimetry (TG‐DSC) and DSC techniques, and the intermolecular interaction mechanism was revealed using Hirshfeld surface analysis.