The title compound is an important fine chemical intermediate, which can be used to prepare kinds of pyrimidines and pyrazoles products. This compound was characterized by IR, MS, 1H NMR,13C NMR and X-ray single crystal diffraction, and the most stable crystal structure, HOMO and LUMO energy were calculated by using density functional theory (DFT) in B3LYP/6-311G(d, p) mode. The results show that the molecular structure optimized by DFT is consistent with the crystal structure determined by X-ray single crystal diffraction. The compound belongs to the monoclinic P2(1)/n space group, its crystallographic parameters are as follows: a=1.563 9(10) nm, b=0.778 6(4) nm, c=1.838 2(10) nm, Z=4, ρc=1.345 g·cm-3, R=0.047 7, Rw=0.138 7.