2-Bromo-5-hydroxybenzaldehyde

The molecules of the title compound. C7H5BrO2 form zigzag chains running al ong the b axis and are stacked in layers perpendicular to the a axis. Inter molecular bonding occurs through hydrogen bonds linking the hydroxyl and ca rbonyl groups, with an O...O distance of 2.804 (4) Angstrom. The Br atom de viates significantly from the plane of the ring and the aldehyde group is t wisted by 7.1(5)degrees around the Csp(2)-C-aryl bond. The geometry of the molecule in the crystal is compared to that given by ab initio quantum mech anical calculations for the isolated molecule, using a molecular orbital Ha rtree-Fock method and density functional theory.