Kariofillis, Stavros K.; Jiang, Shutian; Zuranski, Andrzej M.; Gandhi, Shivaani S.; Martinez Alvarado, Jesus I.; Doyle, Abigail G. published the artcile< Using Data Science To Guide Aryl Bromide Substrate Scope Analysis in a Ni/Photoredox-Catalyzed Cross-Coupling with Acetals as Alcohol-Derived Radical Sources>, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate, the main research area is arene preparation; aryl halide dialkyl acetal photochem cross coupling nickel catalyst.
Ni/photoredox-catalyzed (deutero)methylation and alkylation of aryl halides RX (R = Ph, Ac, t-Bu, etc.; X = Br, Cl) and benzaldehyde di(alkyl) acetals R1CH(OR2)2 (R1 = Ph, 4-(1H-imidazol-4-yl)benzen-1-yl, 5-tert-butyl-2-chlorophenyl, etc.; R2 = Me, Et, Bn, etc.) that serve as alc.-derived radical sources were reported. Reaction development, mechanistic studies, and late-stage derivatization of a biol. relevant aryl chloride, fenofibrate, are presented. Then, the integration of data science techniques, including DFT featurization, dimensionality reduction, and hierarchical clustering, to delineate a diverse and succinct collection of aryl bromides that is representative of the chem. space of the substrate class was described. By superimposing scope examples from published Ni/photoredox methods on this same chem. space, areas of sparse coverage and high vs. low average yields were identified, enabling comparisons between prior art and this new method. Addnl., it was demonstrated that the systematically selected scope of aryl bromides RBr can be used to quantify population-wide reactivity trends and reveal sources of possible functional group incompatibility with supervised machine learning.
Journal of the American Chemical Society published new progress about Acetals Role: RCT (Reactant), RACT (Reactant or Reagent). 112-63-0 belongs to class esters-buliding-blocks, and the molecular formula is C19H34O2, Safety of (9Z,12Z)-Methyl octadeca-9,12-dienoate.
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics