Name: 4-Bromobenzoic acidIn 2020 ,《Accelerated Reactivity Mechanism and Interpretable Machine Learning Model of N-Sulfonylimines toward Fast Multicomponent Reactions》 was published in Organic Letters. The article was written by Jethava, Krupal P.; Fine, Jonathan; Chen, Yingqi; Hossain, Ahad; Chopra, Gaurav. The article contains the following contents:
We introduce chem. reactivity flowcharts to help chemists interpret reaction outcomes using statistically robust machine learning models trained on a small number of reactions. We developed fast N-sulfonylimine multicomponent reactions for understanding reactivity and to generate training data. Accelerated reactivity mechanisms were investigated using d. functional theory. Intuitive chem. features learned by the model accurately predicted heterogeneous reactivity of N-sulfonylimine with different carboxylic acids. Validation of the predictions shows that reaction outcome interpretation is useful for human chemists. The experimental part of the paper was very detailed, including the reaction process of 4-Bromobenzoic acid(cas: 586-76-5Name: 4-Bromobenzoic acid)
4-Bromobenzoic acid(cas: 586-76-5) has been used to study the metabolic fate of 2-,3-and 4-bromo benzoic acids in rat hepatocytes incubation using high temperature liquid chromatography. It was used in bromine-specific detection of the metabolites of 2-,3-and 4-bromobenzoic acid in the urine and bile of rats by inductively coupled plasma mass spectrometry.Name: 4-Bromobenzoic acid
Referemce:
Bromide – Wikipedia,
bromide – Wiktionary