Crystal structure of 1-bromo-4-methanesulfonyl-2,3-dimethylbenzene

Abstract

The title compound, C9H11BrO2S, is an important inter­mediate in the synthesis of the herbicide Topramezone. In the crystal, there are weak inter­molecular Br⋯O inter­actions of 3.286 (4) Å. The dihedral angle between the plane of the benzene ring and that defined by the O—S—O atoms of the methane­sulfonyl group is 49.06 (3)°.

Vibrational Spectra, DFT Calculations, Electronic and Optical Properties of 3-bromo-o-xylene

“…1. The most optimized structural parameters calculated by DFT/B3LYP withlower and higher basis sets are compared with X-ray diffraction experimental data [13] and represented in Table I. The optimized structure of BOX indicates that the inclusion of methoxy groups and bromine atom known for their strong electron-donating and electron withdrawing nature, respectively.…”