Industrially, the main methods for producing nitriles are ammoxidation and hydrocyanation. 20099-89-2, formula is C9H6BrNO, Name is 4-(2-Bromoacetyl)benzonitrile. Both routes are green in the sense that they do not generate stoichiometric amounts of salts. Name: 4-(2-Bromoacetyl)benzonitrile.
Venugopala, Katharigatta N.;Chandrashekharappa, Sandeep;Tratrat, Christophe;Deb, Pran Kishore;Nagdeve, Rahul D.;Nayak, Susanta K.;Morsy, Mohamed A.;Borah, Pobitra;Mahomoodally, Fawzi M.;Mailavaram, Raghu Prasad;Attimarad, Mahesh;Aldhubiab, Bandar E.;Sreeharsha, Nagaraja;Nair, Anroop B.;Alwassil, Osama I.;Haroun, Michelyne;Mohanlall, Viresh;Shinu, Pottathil;Venugopala, Rashmi;Kandeel, Mahmoud;Nandeshwarappa, Belakatte P.;Ibrahim, Yasmine F. research published 《 Crystallography, molecular modeling and COX-2 inhibition studies on indolizine derivatives》, the research content is summarized as follows. In this study, the design and synthesis of a new series of 7-methoxy indolizines I [R = 4-F, 4-CN, 3-MeO, 4-Br; R1 = Et, EtO(O)C] as bioisostere indomethacin analogs were carried out and evaluated for COX-2 enzyme inhibition. All the compounds I showed activity in micromolar ranges and the compound I [R = 4-CN, R1 = EtO(O)C] emerged as a promising COX-2 inhibitor with an IC50 of 5.84μM, as compared to indomethacin (IC50 = 6.84μM). The mol. modeling study of indolizines I indicated that hydrophobic interactions were the major contribution to COX-2 inhibition. The title compound I [R = 4-Br, R1 = EtO(O)C] was subjected for single-crystal X-ray studies, Hirshfeld surface anal. and energy framework calculations The X-ray diffraction anal. showed that the mol. I [R = 4-Br, R1 = EtO(O)C] crystallized in the monoclinic crystal system with space group P 21/n with a = 12.0497(6)Å, b = 17.8324(10)Å, c = 19.6052(11)Å, α = 90.000°, β = 100.372(1)°, γ = 90.000° and V = 4143.8(4)Å3. In addition, with the help of Crystal Explorer software program using the B3LYP/6-31G(d, p) basis set, the theor. calculation of the interaction and graphical representation of energy value was measured in the form of the energy framework in terms of coulombic, dispersion and total energy.
Name: 4-(2-Bromoacetyl)benzonitrile, 4-(2-Bromoacetyl)benzonitrile, also known as 2-Bromo-4′ -cyanoacetophenone, is a useful research compound. Its molecular formula is C9H6BrNO and its molecular weight is 224.05 g/mol. The purity is usually 95%.
2-Bromo-4′ -cyanoacetophenone can be synthesized from ethylbenzene via aerobic photooxidation using aqueous HBr.
4-(2-Bromoacetyl)benzonitrile is useful for the irreversible inhibitory activity of Glycogen synthase kinase 3 (GSK-3). Phenylhalomethylketones can be used in the study of novel GSK-3 inhibitors., 20099-89-2.
Referemce:
Nitrile – Wikipedia,
Nitriles – Chemistry LibreTexts