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Phenylboronic acid is a well-known bioactive molecule with a wide range of pharmacological properties. In this paper, (3-(pyrrolidine-1-yl)-5-(trifluoromethyl)phenyl) boric acid was synthesized by two steps. Its structure was characterized by IR,  1 H NMR,  13 C NMR and MS, its structure was confirmed by X-ray diffraction, and its crystallography and conformation were analyzed. DFT further analyzed its structure. The results show that the optimized DFT structure is consistent with the X-ray single crystal structure. The molecular electrostatic potential and frontier molecular orbital were further studied to provide reference for studying its physical and chemical properties.

Synthesis, crystal structure and DFT study of (3-(pyrrolidin-1-yl)-5-(trifluoromethyl)phenyl)boronic acid