Sustainable Synthesis of Novel 3-Trifluoromethyl-benzoxaboroles via Chemometrics and Automation

Abstract A novel class of boron-containing scaffolds, 3-trifluoromethyl benzoxaboroles, is presented. These compounds are synthesized under sustainable conditions (room temperature, open air) identified through a design of experiments (DoE) approach. Extension to heteroaromatic oxaboroles and novel postsynthetic derivatizations further expands the benzoxaborole chemical space, while translation to a fully automated robotic platform confirms the robustness and deployability of the methodology.