Category: 130-03-0

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A kinetic study of the reversible deprotonation of benzofuran-3(2H)-one (3H-O) and benzothiophene-3(2H)-one (3H-S) by amines and hydroxide ion in water at 25 C is reported. The respective conjugate bases, 3–O and 3–S, represent benzofuran and benzothiophene derivatives, respectively, and thus are aromatic. The main question addressed in this paper is whether this aromaticity has the effect of enhancing or lowering intrinsic barriers to proton transfer. These intrinsic barriers were either determined from Bronsted plots for the reactions with amines or calculated on the basis of the Marcus equation for the reaction with OH-; they were found to be lower for the more highly aromatic benzothiophene derivative, indicating that aromaticity lowers the intrinsic barrier. It is shown that the reduction in the intrinsic barrier is not an artifact of other factors such as inductive, steric, resonance, polarizability, and pi-donor effects, although these factors affect the intrinsic barriers in a major way. Our results imply that aromatic stabilization of the transition state is ahead of proton transfer; this contrasts with simple resonance effects, which typically lag behind proton transfer at the transition state, thereby increasing intrinsic barriers.

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Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Synthetic Route of 130-03-0, Chemical Research Letters, May 2021. This type of reactivity has quickly become one of the cornerstones of modern catalysis . In a article, 130-03-0, molcular formula is C8H6OS, introducing its new discovery.

Results of X-ray diffraction study and quantum-chemical calculations revealed that molecular conformation of thioindirubin molecule creates suitable conditions for formation of intramolecular C-H···O and S···O interactions. Analysis of molecular electrostatic potential (MEP) demonstrates existence of two areas of positive MEP (sigma-holes) in the outermost part of the sulfur atom on the continuation of the lines of the C-S bonds. One of these sigma-holes is oriented toward region of negative MEP around the oxygen atom of carbonyl group. Such situation corresponds to formation of sigma-hole or chalcogen bond. Existence of both types of bonding interactions is confirmed by topological analysis of electron density distribution using “Atoms in Molecules” (AIM) theory. Energies of the C-H···O hydrogen bond and the S···O sigma-hole bond derived from AIM and NBO theories are very close.

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Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Having gained chemical understanding at molecular level, chemistry graduates may choose to apply this knowledge in almost unlimited ways, as it can be used to analyze all matter and therefore our entire environment. Application of 130-03-0

A systematic investigation of reductive ring expansion reaction of oximes with diisobutylaluminum hydride (DIBAH) was performed. The reaction regiospecifically provided a variety of unsubstituted bicyclic heterocycles 3a-3g or tricyclic heterocycles 3h, 3j-3l that contained nitrogen attached to an aromatic ring.

The catalyzed pathway has a lower Ea, but the net change in energy that results from the reaction is not affected by the presence of a catalyst. In my other articles, you can also check out more blogs about 130-03-0

Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Chemistry graduates have much scope to use their knowledge in a range of research sectors, including roles within chemical engineering, chemical and related industries, healthcare and more. Synthetic Route of 130-03-0

Chemoselective synthesis of thioaurones or 3-hydroxy benzo[b]thiophen-2- aryl ketones, 1-hydroxy naphtho[2,1-b]thiophen-2-aryl ketones and chalcones from N,N-diethyl-ortho-methyl sulfanyl aryl amides were described. (Benzo[b]thiophen-2-yl) alkylates and (naphtho[2,1-b]thiophen-2-yl) alkylates undergo a novel anionic ortho-Fries rearrangement leading to (3-hydroxy benzo[b]thiophen-2-yl) and (1-hydroxy naphtho[2,1-b]thiophen-2-yl) alkyl ketones. The hydroxy ketones were used as intermediates in the synthesis of wide range of benzothienopyranones and thiafluorenones.

A reaction mechanism is the microscopic path by which reactants are transformed into products. Each step is an elementary reaction. In my other articles, you can also check out more blogs about 130-03-0

Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Application In Synthesis of Benzo[b]thiophen-3(2H)-one, Chemical engineers ensure the efficiency and safety of chemical processes, adapt the chemical make-up of products to meet environmental or economic needs, and apply new technologies to improve existing processes.

D-pi-A chromophore derived coumarins are studied using ?DFT and TD-DFT? to compute vertical excitation as well as NLO properties using ?global hybrid? (GH) functionals B3LYP and BHandHLYP and ?range separated hybrid? (RSH) functionals CAM B3LY?, wB97, wB97X, and wB97XD with basis set 6?311++G(d,p) and ?correlation consistence polarized valence double and triple zeta? cc-pVDZ and cc-pVTZ respectively in the gas phase and two solvents, N,N-Dimethylformamide (DMF) and ethyl acetate (EA). The trends in absorption and emission values calculated by TD-DFT using all the above mentioned functional and basis sets were studied and it was observed that the trends seen in the computed parameters using B3LYP, BHandHLYP and CAM B3LYP are in good agreement with the trends in experimental values. DFT calculations were performed to determine ?static dipole moment? (mu), ?linear polarizability? (alpha), ?first order hyperpolarizability? (beta0), ?second order hyperpolarizability? (gamma). We have calculated the mean average errors in dipole moment, linear polarizability, first and second hyperpolarizability and vertical excitation. We have observed large values of ?first order hyperpolarizability? (301?938 × 10^-30 e.s.u) and ?second order hyperpolarizability? (684?2498 × 10^-34) and they can act as good nonlinear optical materials. Also, vibrational contribution indicates the red shifted absorption and emission in 2c. They show higher values of electrophilicity index which indicates the stability and reactivity of molecules.

The catalyzed pathway has a lower Ea, but the net change in energy that results from the reaction is not affected by the presence of a catalyst. In my other articles, you can also check out more blogs about 130-03-0

Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Reference of 130-03-0, Researchers are common within chemical engineering and are often tasked with creating and developing new chemical techniques, frequently combining other advanced and emerging scientific areas.

The O-deuterated enolic tautomers 3-deuteroxybenzofuran, 3-deuteroxybenzothiophene, 3-deuteroxyindole, 3-deuteroxy-1-methylindole, 3-deuteroxyfuran, 3-deuteroxythiophene, 2-deuteroxybenzothiophene, and 2-deuteroxythiophene have been generated in solution in mixtures of CD3COCD3, CD3CN, or CD3SOCD3 with D2O by hydrolysis of their trimethylsilyl derivatives in the presence of DCl (1E-3 – 1E-4 M) and characterized by 1H NMR spectroscopy.Solutions of 3-hydroxypyrrole and of 3-hydroxy-1-methylpyrrole were obtained by methanolysis of their trimethylsilyl derivatives,evaporation of the methanol, and immediate dissolution in DMSO-d6.The carbocyclic analogues of the bicyclic heterocyclic enols 3-deuteroxyindene and 2-deuteroxyindene were also generated in solution.Attempts to prepare solutions of 2-deuteroxyfuran, 2-deuteroxypyrrole, and 2-deuteroxy-1-methylpyrrole were unsuccessful.The kinetics of ketonization of the OH forms of these enols have been investigated in water or aqueous acetonitrile solution.The equilibrium constants for the keto-enol tautomerism were also determined either by direct measurement when sufficient enol was present at equilibrium or as the ratio of the rate constant for enolization of the keto form to that for ketonization of the enol form, the former being determined by the iodine-trapping technique.The effect of solvent on the equilibrium constants was also studied.Sufficient data were available for the equilibrium between 3-hydroxyindole and 3-ketoindole for them to be analyzed by the four-parameter equation of Mills and Beak to yield an a value of 2.4 and a b value of -3.0.The pKas of the bicyclic enols were measured. 3-Hydroxybenzofuran and3-hydroxybenzothiophene are stronger acids than 3-hydroxyindole and 3-hydroxy-1-methylindole.The ketonization reactions are general acid and general base catalyzed and their mechanisms are discussed.

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Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

New Advances in Chemical Research in 2021. Enzyme inhibitors cause a decrease in the reaction rate of an enzyme-catalyzed reaction by binding to a specific portion of an enzyme and thus slowing or preventing a reaction from occurring. Recommanded Product: Benzo[b]thiophen-3(2H)-one, In an article, mentioned the application of 130-03-0, Name is Benzo[b]thiophen-3(2H)-one, molecular formula is C8H6OS

Reported herein is the hydride transfer initiated redox-neutral cascade cyclizations of aurones, providing a variety of [6,5] spiro-heterocycles in satisfactory yields and good diastereoselectivities.

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Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Recommanded Product: 130-03-0, You could be based in a pharmaceutical company, working on developing and trialing new drugs; or in a public-sector research center, helping to ensure national healthcare provision keeps pace with new discoveries.

Anodic fluorination of benzo[b]thiophene derivatives provided a complex mixture of di- and trifluorinated products. On the other hand, anodic fluorination of 3-oxo-2,3-dihydrobenzo[b]thiophene and methyl 3-oxo-2,3-dihydrobenzo[b]thiophene-2-carboxylate gave the corresponding monofluorinated products selectively in moderate yields. Anodic fluorination of methyl alpha-(2-cyanophenylthio)acetate followed by intramolecular cyclization provided 3-amino-2-fluorobenzo[b]thiophene in excellent yield. Georg Thieme Verlag Stuttgart · New York.

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Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

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Substituted aurones were found to have antitrypanosomal, antifungal and immunomodulatory activity. The invention provides novel aurone compounds, pharmaceutical compositions, and methods encompassing medical and veterinary applications.

Future efforts will undeniably focus on the diversification of the new catalytic transformations. These may comprise an expansion of the substrate scope from aromatic and heteroaromatic compounds to other hydrocarbons. Keep reading other articles of 130-03-0. Recommanded Product: 130-03-0

Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem

Chemistry involves the study of all things chemical – chemical processes, chemical compositions and chemical manipulation – in order to better understand the way in which materials are structured, how they change and how they react in certain situations. Electric Literature of 130-03-0

A short, simple and inexpensive synthesis of several diversely substituted benzo[b]thiophenes and one naphthothiophene is described. The method involves introduction of methylsulfanyl group ortho- to the amide function of readily available N,N-diethylamides of aryl carboxylic acid by directed metalation. Thioindoxyls, obtained in high yields through side-chain deprotonation and cyclisation in one pot, are reduced to benzo[b]thiophene or napthothiophene.

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Reference：
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem