Chen, Zekun et al. published their research in Journal of Chemical Theory and Computation in 2022 |CAS: 91-16-7

The Article related to aromatic mol uv visible absorption spectra quantum chem learning, Optical, Electron, and Mass Spectroscopy and Other Related Properties: Electronic Spectroscopy and other aspects.HPLC of Formula: 91-16-7

On August 9, 2022, Chen, Zekun; Bononi, Fernanda C.; Sievers, Charles A.; Kong, Wang-Yeuk; Donadio, Davide published an article.HPLC of Formula: 91-16-7 The title of the article was UV-Visible Absorption Spectra of Solvated Molecules by Quantum Chemical Machine Learning. And the article contained the following:

Predicting UV-visible absorption spectra is essential to understand photochem. processes and design energy materials. Quantum chem. methods can deliver accurate calculations of UV-visible absorption spectra, but they are computationally expensive, especially for large systems or when one computes line shapes from thermal averages Here, we present an approach to predict UV-visible absorption spectra of solvated aromatic mols. by quantum chem. (QC) and machine learning (ML). We show that a ML model, trained on the high-level QC calculation of the excitation energy of a set of aromatic mols., can accurately predict the line shape of the lowest-energy UV-visible absorption band of several related mols. with less than 0.1 eV deviation with respect to reference exptl. spectra. Applying linear decomposition anal. on the excitation energies, we unveil that our ML models probe vertical excitations of these aromatic mols. primarily by learning the at. environment of their Ph rings, which align with the phys. origin of the èŸ?鈫捪â‚? electronic transition. Our study provides an effective workflow that combines ML with quantum chem. methods to accelerate the calculations of UV-visible absorption spectra for various mol. systems. The experimental process involved the reaction of 1,2-Dimethoxybenzene(cas: 91-16-7).HPLC of Formula: 91-16-7

The Article related to aromatic mol uv visible absorption spectra quantum chem learning, Optical, Electron, and Mass Spectroscopy and Other Related Properties: Electronic Spectroscopy and other aspects.HPLC of Formula: 91-16-7

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Xia, Wen-Jin et al. published their research in Organic Chemistry Frontiers in 2020 |CAS: 578-58-5

The Article related to arylcyanophenyl acrylamide cascade radical oxidative cyclization hydrocarbon, alkyl pyridophenanthridine preparation, Heterocyclic Compounds (More Than One Hetero Atom): Other 6-Membered Rings, Two Hetero Atoms and other aspects.Application In Synthesis of 2-Methylanisole

Xia, Wen-Jin; Xin, Yangchun; Zhao, Zhi-Wei; Chen, Xin; Wang, Xiang-Xiang; Li, Yi; Wang, Guanlin; Li, Ya-Min published an article in 2020, the title of the article was Oxidative cascade cyclization of 2-cyano-3-arylaniline derived acrylamides with toluenes, ethers, aliphatic alcohols or simple alkanes.Application In Synthesis of 2-Methylanisole And the article contains the following content:

An oxidative radical cascade cyclization of 2-cyano-3-arylaniline-derived acrylamides I (R1 = H, 3-Me, 4-CN, 3,5-Cl2, etc.; R2 = Me, PhCH2; R3 = Me, Ph, PhCH2) with hydrocarbons, e.g., toluene, THF, cyclohexane, etc., is described. The present reaction exhibited a wide substrate scope, and toluenes, ethers, aliphatic alcs. and simple alkanes were employed as coupling partners, providing access to alkyl-substituted pyrido[4,3,2-gh]phenanthridines, e.g., II from toluene. The experimental process involved the reaction of 2-Methylanisole(cas: 578-58-5).Application In Synthesis of 2-Methylanisole

The Article related to arylcyanophenyl acrylamide cascade radical oxidative cyclization hydrocarbon, alkyl pyridophenanthridine preparation, Heterocyclic Compounds (More Than One Hetero Atom): Other 6-Membered Rings, Two Hetero Atoms and other aspects.Application In Synthesis of 2-Methylanisole

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Bolt, Yaroslav V. et al. published their research in Synlett in 2021 |CAS: 91-16-7

The Article related to benzothiophene fluorescent dye stokes shift, Dyes, Organic Pigments, Fluorescent Brighteners, and Photographic Sensitizers: Heterocyclics and other aspects.COA of Formula: C8H10O2

On December 31, 2021, Bolt, Yaroslav V.; Baleeva, Nadezhda S.; Nelyubina, Yulia V.; Andrianova, Anastasia A.; Kaskova, Zinaida M.; Tsarkova, Aleksandra S. published an article.COA of Formula: C8H10O2 The title of the article was Novel Benzothiophene-Based Fluorescent Dye Exhibiting a Large Stokes Shift. And the article contained the following:

We report a simple two-step method for the synthesis of a novel highly fluorescent benzothiophene-based dye comprising five fused rings and exhibiting a large Stokes shift (螖位 = 152 nm or 螖谓 = 5482 cm-1 in ethanol). Structural features of the obtained compound allow easy functionalization of the carbon core and open new possibility for the development of a series of new classes of fluorescent dyes. The experimental process involved the reaction of 1,2-Dimethoxybenzene(cas: 91-16-7).COA of Formula: C8H10O2

The Article related to benzothiophene fluorescent dye stokes shift, Dyes, Organic Pigments, Fluorescent Brighteners, and Photographic Sensitizers: Heterocyclics and other aspects.COA of Formula: C8H10O2

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Tian, Ze-Yu et al. published their research in Organic Chemistry Frontiers in 2022 |CAS: 321-28-8

The Article related to trifluoromethyl selenoether preparation regioselective chemoselective, arylsulfonium salt selenide trifluoromethylselenolation visible light, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: (This Subsection Discontinued) and other aspects.Category: ethers-buliding-blocks

Tian, Ze-Yu; Zhang, Cheng-Pan published an article in 2022, the title of the article was Visible-light-initiated catalyst-free trifluoromethylselenolation of arylsulfonium salts with [Me4N][SeCF3].Category: ethers-buliding-blocks And the article contains the following content:

The redox potential gap between arylsulfonium salts and [Me4N][SeCF3] has been clearly revealed by CV measurements. Construction of the carbon-selenium bond by overcoming this gap without using catalysts and additives is a challenging task. Here, the authors report an efficient visible-light-induced cross-coupling of arylsulfonium triflates, e.g., 5-[4-(4-cyanophenoxy)phenyl]-5H-thianthren-5-ium triflate, with [Me4N][SeCF3] by simply mixing these two species, which allowed the facile synthesis of various aryl trifluoromethyl selenoethers, e.g., ArSeCF3 (Ar = 2-formyl-4-methoxyphenyl, N-methylcarbazol-6-yl, benzodioxol-5-yl, etc.) under catalyst- and additive-free conditions. The mechanistic study indicated that aryl and SeCF3 radicals might be formed as key intermediates in the reactions. Merits of the reactions include operational simplicity, high efficiency, visible-light irradiation, good functional group tolerance, a wide range of substrates, excellent chemoselectivity, and good yields of (trifluoromethyl)selenolated products, which combined with a sulfenylation process enabled the selective and practical installation of SeCF3 moieties onto complex arenes, including drug mols., via a formal C-H functionalization. The experimental process involved the reaction of 1-Fluoro-2-methoxybenzene(cas: 321-28-8).Category: ethers-buliding-blocks

The Article related to trifluoromethyl selenoether preparation regioselective chemoselective, arylsulfonium salt selenide trifluoromethylselenolation visible light, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: (This Subsection Discontinued) and other aspects.Category: ethers-buliding-blocks

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Ether – Wikipedia,
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Toriumi, Naoyuki et al. published their research in Chemistry – A European Journal in 2021 |CAS: 321-28-8

The Article related to fluoroarene hydrodefluorination metal free photoredox catalyst, amides, hydrodefluorination, metal-free, phenylenediamine, photocatalysis, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Halides and Halonium Compounds and other aspects.Recommanded Product: 321-28-8

On September 1, 2021, Toriumi, Naoyuki; Yamashita, Kazuya; Iwasawa, Nobuharu published an article.Recommanded Product: 321-28-8 The title of the article was Metal-Free Photoredox-Catalyzed Hydrodefluorination of Fluoroarenes Utilizing Amide Solvent as Reductant. And the article contained the following:

A metal-free photoredox-catalyzed hydrodefluorination of fluoroarenes was achieved by using N,N,N’,N’-tetramethyl-para-phenylenediamine as a strong photoreduction catalyst. This reaction was applicable not only to electron-rich monofluoroarenes but also to polyfluoroarenes to afford non-fluorinated arenes. The exptl. mechanistic studies indicated that the amide solvent NMP plays an important role for regeneration of the photocatalyst, enabling additive-free photoreduction catalysis. The experimental process involved the reaction of 1-Fluoro-2-methoxybenzene(cas: 321-28-8).Recommanded Product: 321-28-8

The Article related to fluoroarene hydrodefluorination metal free photoredox catalyst, amides, hydrodefluorination, metal-free, phenylenediamine, photocatalysis, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Halides and Halonium Compounds and other aspects.Recommanded Product: 321-28-8

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Spencer, Andrew R. A. et al. published their research in Chemical Science in 2020 |CAS: 321-28-8

The Article related to fluoroarene alkyne meta olefination diastereoselective regioselective ruthenium catalyst, carbon dioxide directing group, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Halides and Halonium Compounds and other aspects.Computed Properties of 321-28-8

Spencer, Andrew R. A.; Korde, Rishi; Font, Marc; Larrosa, Igor published an article in 2020, the title of the article was meta-Selective olefination of fluoroarenes with alkynes using CO2 as a traceless directing group.Computed Properties of 321-28-8 And the article contains the following content:

Herein, it is reported that meta-selective olefination of fluoroarenes can be achieved via the use of CO2 as a traceless directing group, which can be easily installed and removed in a one-pot process. Furthermore, this approach avoids the use of stoichiometric Ag(I)-salts, commonly used in C-H olefinations, and affords complete meta- over ortho/para-regioselectivity. The experimental process involved the reaction of 1-Fluoro-2-methoxybenzene(cas: 321-28-8).Computed Properties of 321-28-8

The Article related to fluoroarene alkyne meta olefination diastereoselective regioselective ruthenium catalyst, carbon dioxide directing group, Benzene, Its Derivatives, and Condensed Benzenoid Compounds: Halides and Halonium Compounds and other aspects.Computed Properties of 321-28-8

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem

Yan, Penghui et al. published their research in Catalysis Science & Technology in 2020 |CAS: 91-16-7

The Article related to guaiacol hydrodeoxygenation nickel beta catalyst acid metal site, Industrial Organic Chemicals, Leather, Fats, and Waxes: Manufacture Of Industrial Organic Chemicals and other aspects.Formula: C8H10O2

Yan, Penghui; Li, Molly Meng-Jung; Kennedy, Eric; Adesina, Adesoji; Zhao, Guangyu; Setiawan, Adi; Stockenhuber, Michael published an article in 2020, the title of the article was The role of acid and metal sites in hydrodeoxygenation of guaiacol over Ni/Beta catalysts.Formula: C8H10O2 And the article contains the following content:

Hydrodeoxygenation (HDO) of guaiacol over Ni metal supported on zeolites (H-Beta and H-ZSM-5) with different Si/Al ratios (12.5, 25, 175) and different metal loadings (2.3-23.4 weight%) was investigated in order to elucidate the role of catalyst acidity and the structure of Ni in the HDO reaction. Results show that the deoxygenation activity and product selectivity depend on the choice of support (acidity, pore size), level of metal loading, and reaction conditions. Guaiacol was deoxygenated in the presence of hydrogen with a maximum cyclohexane yield of 76% at a guaiacol conversion level of 100% over 15.7 weight% Ni/Beta-12.5 catalyst. Compared to Ni/ZSM-5 catalysts, Ni/Beta catalysts with mesopores facilitated the formation of coupling products (1,1′-bicyclohexyl). Under differential reaction conditions, we observed a linear relationship between deoxygenation activity and concentration of acid sites. Over catalysts containing small Ni particles, cyclohexane was formed as a result of a consecutive reduction of guaiacol to catechol and cyclohexane. At higher Ni-loading and consequently larger Ni particles, the selectivity towards cyclohexane increases with increased Ni loading. A higher concentration of nickel hydrides compared to smaller Ni sites was observed by H2-TPD and H2-FTIR over larger Ni species, and the nickel hydrides are believed to be crucial intermediates in the hydrogenation reaction. The 15.7 weight% Ni/Beta (Si/Al = 12.5) exhibits a promising HDO activity due to its good synergistic effect of hydrogenation and deoxygenation functions (high concentration nickel hydrides of and acid sites). In addition, based on the product distribution over catalysts containing mainly small Ni species and the Ni nanoparticles, two different reaction pathways were proposed, and the role of the acid sites and metal sites for each reaction route was discussed. The experimental process involved the reaction of 1,2-Dimethoxybenzene(cas: 91-16-7).Formula: C8H10O2

The Article related to guaiacol hydrodeoxygenation nickel beta catalyst acid metal site, Industrial Organic Chemicals, Leather, Fats, and Waxes: Manufacture Of Industrial Organic Chemicals and other aspects.Formula: C8H10O2

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Maiti, Subhadip et al. published their research in Journal of Organic Chemistry in 2021 |CAS: 578-58-5

The Article related to palladium catalyzed regioselective aerobic acylation carbazole, Heterocyclic Compounds (One Hetero Atom): Indoles, Indolizines, Carbazoles, and Other Arenopyrroles and other aspects.Safety of 2-Methylanisole

On January 15, 2021, Maiti, Subhadip; Mandal, Tirtha; Dash, Barada Prasanna; Dash, Jyotirmayee published an article.Safety of 2-Methylanisole The title of the article was Site-Selective Aerobic C-H Monoacylation of Carbazoles Using Palladium Catalysis. And the article contained the following:

This manuscript describes the development of a remarkably general palladium-catalyzed monoacylation of carbazoles using toluene derivatives playing the dual role of acyl source and organic solvent. The method uses NHPI as the cocatalyst and oxygen as the sole oxidant. Interestingly, the acylation of monosubstituted N-pyridylcarbazoles takes place regioselectively at the C-8 position. The scope of the method is explored using aldehyde as the acyl source. This highly site-selective acylation proceeds through a radical process. The experimental process involved the reaction of 2-Methylanisole(cas: 578-58-5).Safety of 2-Methylanisole

The Article related to palladium catalyzed regioselective aerobic acylation carbazole, Heterocyclic Compounds (One Hetero Atom): Indoles, Indolizines, Carbazoles, and Other Arenopyrroles and other aspects.Safety of 2-Methylanisole

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Kutzki, Olaf et al. published their patent in 2009 |CAS: 1162054-86-5

The Article related to methoxypropylamine hydrochloric acid aminopropanol preparation, Industrial Organic Chemicals, Leather, Fats, and Waxes: Manufacture Of Industrial Organic Chemicals and other aspects.Category: ethers-buliding-blocks

On July 2, 2009, Kutzki, Olaf; Ditrich, Klaus; Bartsch, Michael published a patent.Category: ethers-buliding-blocks The title of the patent was Preparation of (s)-2-amino-1-propanol (l-alaninol) from (s)-1-methoxy-2-propylamine. And the patent contained the following:

The invention relates to a method for producing (S)-2-amino-1-propanol (L-alaninol) from (S)-1-methoxy-2-propylamine via the hydrochlorination of (S)-2-amino-1-propanol. Thus, (S)-1-methoxy-2-propylamine 53.5 g was reacted with 37% hydrochloric acid 148 g at 30-135�in N2 atmosphere at 19-30 bar for 4 h to give a viscous oily liquid at (S)-2-Amino-1-propanol hydrochloride. The experimental process involved the reaction of (S)-1-Methoxypropan-2-amine hydrochloride(cas: 1162054-86-5).Category: ethers-buliding-blocks

The Article related to methoxypropylamine hydrochloric acid aminopropanol preparation, Industrial Organic Chemicals, Leather, Fats, and Waxes: Manufacture Of Industrial Organic Chemicals and other aspects.Category: ethers-buliding-blocks

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Ether – Wikipedia,
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Crespo, Andre et al. published their patent in 1994 |CAS: 81616-80-0

The Article related to arylperhydroisoindolediol preparation neurokinin antagonist, Heterocyclic Compounds (One Hetero Atom): Indoles, Indolizines, Carbazoles, and Other Arenopyrroles and other aspects.Application of 81616-80-0

On October 13, 1994, Crespo, Andre; Fardin, Veronique; Guillaume, Jean-Marc; Malleron, Jean -Luc; Peyronel, Jean-Francois published a patent.Application of 81616-80-0 The title of the patent was Preparation of pharmaceutical perhydroisoindole derivatives as neurokinin A antagonists. And the patent contained the following:

Title compounds I (R = (substituted)Ph; R1 = (substituted)Ph, PhCh2O, (substituted)-C1-4 alkyl, (substituted)amino, (substituted)heterocyclyl, cyclohexadienyl, naphthyl, indenyl; R2 = H, halo, HO, alkyl, aminoalkyl, allylaminoalkyl, dialkylaminoalkyl, etc.; R3 = (substituted)Ph), are prepared (3AR,4R,5R,7aR)-7,7-diphenyl-4-(2-methoxyphenyl)perhydro-4,5-isoindolediol (preparation given) and 3-indolylacetic acid in CH2Cl2 were added to 1-benzotriazolylol hydrate, 1-(3-dimethylaminopropyl)-3-ethylcarbodiimide and diisopropylethylamine to give (3aR,4R,5R,7aR)-I (R1 = 3-indolyl, R2 = H, R3 – 2-(MeO)C6H4) which at 10-1000 nM on human receptor NK2 showed IC50 of 215 nM. A formulation tablet comprising I is given. The experimental process involved the reaction of (S)-2-(2-Methoxyphenyl)propanoic acid(cas: 81616-80-0).Application of 81616-80-0

The Article related to arylperhydroisoindolediol preparation neurokinin antagonist, Heterocyclic Compounds (One Hetero Atom): Indoles, Indolizines, Carbazoles, and Other Arenopyrroles and other aspects.Application of 81616-80-0

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Ether – Wikipedia,
Ether | (C2H5)2O – PubChem