The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2-Chloronicotinoyl chloride(SMILESS: O=C(Cl)C1=CC=CN=C1Cl,cas:49609-84-9) is researched.Recommanded Product: 3066-84-0. The article 《Synthesis, crystal structure, fungicidal activity, molecular docking, and density functional theory study of 2-chloro-N-(p-tolylcarbamoyl)nicotinamide》 in relation to this compound, is published in Indian Journal of Heterocyclic Chemistry. Let’s take a look at the latest research on this compound (cas:49609-84-9).
A new nicotine acylurea, 2-chloro-N-(p-tolylcarbamoyl)nicotinamide I was synthesized and its structure was confirmed by proton NMR, high resolution mass spectrometry analyses, and X-ray diffraction. The preliminary activity results demonstrated that the compound I exhibited moderate inhibitory activity against Sclerotinia sclerotiorum and Physalospora piricola. Further, docking results indicated that the key active group is amide group and pyridine moiety. The d. functional theory calculation results showed that direct of electron transfer is from benzene ring to pyridine ring. The energy gap between the HOMO and LUMO was calculated
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Reference:
Phosphine ligand,
Chiral phosphine ligands in asymmetric synthesis. Molecular structure and absolute configuration of (1,5-cyclooctadiene)-(2S,3S)-2,3-bis(diphenylphosphino)butanerhodium(I) perchlorate tetrahydrofuran solvate