Synthesis and characterisation of polyhalogenated biaryls

Polyhalogenated biaryls represent a class of chemical compounds offering promising prospects for the design of complex molecules, with applications in agrochemistry, pharmaceuticals, synthesis of natural products and new materials.
This dataset compiles all the experimental data generated as part of the publication titled "Easy access to polyhalogenated biaryls: regioselective (di)halogenation of hypervalent bromines and chlorines," published in Chemical Science in 2024. It includes raw and processed NMR data, HRMS analysis outputs, and crystallographic data for molecules characterized by X-ray diffraction. This work was performed in the context of the European MSCA ITN Project “CHAIR” (GA 860762), in collaboration with Merck KGaA.

These data have a dual interest for the scientific community. For organic chemistry researchers, access to raw data enables a detailed study of the shared results.

On the longer run, this set could be integrated into a training dataset for new artificial intelligence technologies, in view of automatisation of organic synthesis processes.