Polo, Efrain published the artcileCrystal structure and theoretical studies of 2-bromo-N-(2,4-difluorobenzyl)benzamide; intermediate for the synthesis of phenanthridinone, Safety of 4-Methoxyphenylacetic acid, the main research area is bromo difluorobenzyl benzamide intermediate preparation crystal structure DFT.
2-Bromo-N-(2,4-difluorobenzyl)benzamide was synthesized in 92% yield by the reaction of com. 2-bromobenzoic acid with (2,4-difluorophenyl)methanamine. The new title compound was characterized by 1H and 13C NMR, EI-MS and FT-IR. The crystal structure was stablished by single-crystal X-ray diffraction anal. The colorless plates crystallized in monoclinic system, space group P21/n, with a = 15.1112(11) Å, b = 4.8926(3) Å, c = 17.4796(13) Å, β = 91.167(7)°, V = 1292.05(16) Å3 and Z = 4. The refinement converged to R1(F)= 0.0380, wR2(F2) = 0.1226 and S = 1.008. The supramol. packing array involves N-H···O hydrogen-bonds and C-Br···π intermol. interactions. Theor. calculation of the title compound was carried out with HF/6-31 G, HF/6-31G(d, p), DFT-B3LYP/6-31 G, DFT-B3LYP/6-31G(d, p), DFT-M02X/6-31 G and DFT-M02X/6-31G(d, p).
Chemical Data Collections published new progress about Bond length. 104-01-8 belongs to class isoquinoline, name is 4-Methoxyphenylacetic acid, and the molecular formula is C9H10O3, Safety of 4-Methoxyphenylacetic acid.
Referemce:
Isoquinoline – Wikipedia,
Isoquinoline | C9H7N – PubChem