Related Products of 96-13-9. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 2,3-Dibromo-1-propanol, is researched, Molecular C3H6Br2O, CAS is 96-13-9, about Synthesis, crystal structure, Hirshfeld surface analysis, DFT calculations and characterization of 1,3-propanediylbis(triphenylphosphonium) monotribromide as brominating agent of double bonds and phenolic rings.
This paper presents synthesis and structural characterization of new members of phosphorus-based organic bromides. 1,3-Propanediylbis(triphenylphosphonium) dibromide I and 1,3-propanediylbis(triphenylphosphonium) monotribromide II, as a new brominating agent for double bonds and phenolic rings, were synthesized. The 1H NMR, 13C NMR, 31P NMR, FT-IR, single crystal X-ray diffraction crystallog., differential scanning calorimetry, thermogravimetric anal. and DTA were used to characterize these salts. Thermal and physicochem. stability, simple working up, non-toxicity in comparison to liquid bromine and high yield are some of the advantages of these salts. These salts have good solubility in organic solvents, such as methanol, ethanol, acetone, dichloromethane and THF. Crystallog. data showed that compound I crystallized in the monoclinic crystal system, in P21 space group and compound II crystallized in the monoclinic crystal system, in P21/c space group and one of the bromide ions was replaced by tribromide ion in II. The crystal packing structures of title compounds were stabilized by various intermol. interactions, especially of the type C-H···π contacts. The mol. Hirshfeld surface anal. and 2D fingerprint anal. revealed that the C···H (30.4% for the compound I and 28.3% for compound II) contact, which was related to C-H···π interactions, had the major contribution in the crystal architectures. To get more insight about mol. structures of titled compounds, DFT calculations were performed (energy, structural optimization and natural bond orbital anal.). Bromination of double bonds and phenolic rings was carried out to prove the ability of the tribromide salt to bromine such organic substrates.
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Reference:
Isoxazole – Wikipedia,
Isoxazole | C3H3NO – PubChem