Category: 99-04-7

Chemistry is traditionally divided into organic and inorganic chemistry. The former is the study of compounds containing at least one carbon-hydrogen bonds. 99-04-7, Name is 3-Methylbenzoic acid, molecular formula is C8H8O2, belongs to isothiazole compound, is a common compound. In a patnet, author is ELAZHARY, AA, once mentioned the new application about 99-04-7, SDS of cas: 99-04-7.

CORRELATED AB-INITIO FORCE-FIELDS AND VIBRATIONAL ANALYSIS OF THE SPECTRA OF ISOXAZOLE AND ISOTHIAZOLE

Optimized geometries, harmonic force fields, and dipole derivative tensors were computed for isoxazole and isothiazole with HF, MP2, DFT, and MCSCF methods using the 6-31G** atomic orbital basis set. The ab initio force fields were scaled to form scaled quantum mechanical (SQM) force fields using the experimental fundamental frequencies for isoxazole-d(0) and -d(3) and isothiazole-d(0), -4-d(1), -5-d(1), and -4,5-d(2). The calculated frequencies confirmed the experimental assignment for isothiazole and its isotopomers and showed up possible misassignments for isoxazole and its -d(3) isotopomer. The computed atomic polar tensors were used to calculate the IR absorption intensities. The best agreement between the calculated optimized geometries and IR absorption intensities and the experimental results was obtained with density functional calculations, but the correlation between the scale factors determined for both molecules was worse than those calculated at the MP2 and HF levels. With MP2 the optimized geometries were slightly worse than those at the DFT level, the calculated IR absorption intensities were in excellent agreement with the experimental IR absorption intensities for the in-plane modes but in poor agreement for the out-of-plane modes, and the correlation between the scale factors determined for both molecules was excellent. The HF- and MCSCF-optimized geometries and IR absorption intensities are slightly worse than the density functional results. Although the geometry and the intensity for the in-plane modes are calculated correctly with MP2, the large disagreement of the out-of-plane modes indicates a strong static correlation. The correlation between the scale factors determined with HF was worse than that at the MP2 level but better than that of the density functional and MCSCF calculations.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

In an article, author is Guillard, J, once mentioned the application of 99-04-7, Name is 3-Methylbenzoic acid, molecular formula is C8H8O2, molecular weight is 136.15, MDL number is MFCD00002523, category is isothiazole. Now introduce a scientific discovery about this category, Recommanded Product: 3-Methylbenzoic acid.

One-step synthesis of 5-acylisothiazoles from furans

Premixed ethyl carbamate, thionyl chloride and pyridine (which generate thiazyl chloride, N=SCl) in boiling benzene or toluene convert 2,5- and 2,3,5- substituted furans into 5- acylisothiazoles regiospecifically. The reactions are much faster and generally higher yielding in boiling chlorobenzene with more thionyl chloride and with pyridine or isoquinoline as base. Under the more vigorous conditions, even fully substituted 3-bromofurans give isothiazoles, with the displacement of bromine. Deactivated furans, with electron-withdrawing groups such as ester, cyano, benzoyl and phenylsulfonyl in the alpha -position, react under the more vigorous conditions to give 5- acylisothiazoles with the electronegative group in the 3-position. The ‘activated’ 2-methyl-5-phenyl- and 5-phenyl-2-phenylthio-furans react analogously, with the more electron-releasing group becoming part of the 5- acyl substituent, exclusively or predominantly. These results are explained by initial electrophilic attack of the furan ring to give beta -thiazyl derivative which spontaneously ring-opens and closes to the isothiazole. The X-ray structures of ve of the differently substituted isothiazole compounds are reported. All have very similar patterns of bonding within their isothiazole rings that appear to be independent of the electron-withdrawing or -donating nature of the substituents. Three of the compounds (8a, 8g and 13) have loosely linked chain structures in the solid state, adjacent molecules being connected by combinations of hydrogen bonding and pi-pi stacking interactions.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

In an article, author is Guillard, J, once mentioned the application of 99-04-7, Name is 3-Methylbenzoic acid, molecular formula is C8H8O2, molecular weight is 136.15, MDL number is MFCD00002523, category is isothiazole. Now introduce a scientific discovery about this category, Name: 3-Methylbenzoic acid.

One-step synthesis of 5-acylisothiazoles from furans

Premixed ethyl carbamate, thionyl chloride and pyridine (which generate thiazyl chloride, N=SCl) in boiling benzene or toluene convert 2,5- and 2,3,5- substituted furans into 5- acylisothiazoles regiospecifically. The reactions are much faster and generally higher yielding in boiling chlorobenzene with more thionyl chloride and with pyridine or isoquinoline as base. Under the more vigorous conditions, even fully substituted 3-bromofurans give isothiazoles, with the displacement of bromine. Deactivated furans, with electron-withdrawing groups such as ester, cyano, benzoyl and phenylsulfonyl in the alpha -position, react under the more vigorous conditions to give 5- acylisothiazoles with the electronegative group in the 3-position. The ‘activated’ 2-methyl-5-phenyl- and 5-phenyl-2-phenylthio-furans react analogously, with the more electron-releasing group becoming part of the 5- acyl substituent, exclusively or predominantly. These results are explained by initial electrophilic attack of the furan ring to give beta -thiazyl derivative which spontaneously ring-opens and closes to the isothiazole. The X-ray structures of ve of the differently substituted isothiazole compounds are reported. All have very similar patterns of bonding within their isothiazole rings that appear to be independent of the electron-withdrawing or -donating nature of the substituents. Three of the compounds (8a, 8g and 13) have loosely linked chain structures in the solid state, adjacent molecules being connected by combinations of hydrogen bonding and pi-pi stacking interactions.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

One of the major reasons for studying chemical kinetics is to use measurements of the macroscopic properties of a system, such as the rate of change in the concentration of reactants or products with time. 99-04-7, Name is 3-Methylbenzoic acid, formurla is C8H8O2. In a document, author is Potkin, V. I., introducing its new discovery. Recommanded Product: 99-04-7.

Synthesis of functionally substituted isoxazole and isothiazole derivatives

Acylation of benzene and toluene with 5-phenyl- and 5-(p-tolyl)isoxazole-3-carbonyl chlorides gave 5-phenyl(or p-tolyl)isoxazol-3-yl phenyl(or p-tolyl)ketones which were reduced to the corresponding alcohols with sodium tetrahydridoborate in propan-2-ol. Selective reduction of the carboxy group in 4,5-dichloroisothiazole-3-carboxylic acid was achieved by the action of BH3, and the aldehyde group in 4-formyl-2-methoxyphenyl 5-arylisoxazole-3-carboxylates and 4,5-dichloroisothiazole-3-carboxylates was reduced to hydroxymethyl group with sodium triacetoxyhydridoborate in benzene. Acylation of the resulting hydroxymethyl derivatives with 5-arylisoxazole- and 4,5-dichloroisothiazole-3-carbonyl chlorides afforded the corresponding esters containing two azole fragments in their molecules.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

The reaction rate of a catalyzed reaction is faster than the reaction rate of the uncatalyzed reaction at the same temperature. 99-04-7, Name is 3-Methylbenzoic acid, SMILES is O=C(O)C1=CC=CC(C)=C1, in an article , author is Ivanova, Jekaterina, once mentioned of 99-04-7, Application In Synthesis of 3-Methylbenzoic acid.

X-ray crystallography-promoted drug design of carbonic anhydrase inhibitors

1-N-Alkylated-6-sulfamoyl saccharin derivatives were prepared and assayed as carbonic anhydrase inhibitors (CAIs). During X-ray crystallographic experiments an unexpected hydrolysis of the isothiazole ring was evidenced which allowed us to prepare highly potent enzyme inhibitors with selectivity for some isoforms with medical applications.

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Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Electric Literature of 99-04-7, Children learn through play, and they learn more than adults might expect. Science experiments are a great way to spark their curiosity, 99-04-7, Name is 3-Methylbenzoic acid, SMILES is O=C(O)C1=CC=CC(C)=C1, belongs to isothiazole compound. In a article, author is BRIDSON, JN, introduce new discover of the category.

ADAMANTANE-BASED NITRILE SULFIDES – THE GENERATION OF THE SYNTHETIC EQUIVALENT OF THE FIRST BIS(NITRILE SULFIDE)

The reaction of 1,3-adamantanedicarbonamide with chlorocarbonylsulfenyl chloride in hot toluene gives two new oxathiazolone derivatives that have had their structures confirmed crystallographically: 1,3-bis(1,3,4-oxathiazol-2-on-5-yl)-adamantane and 1-cyano-3-(1,3,4-oxathiazol-2-on-5-yl)-adamantane. (Crystal data: C10H14(COC(O)SN)(2): P2(1)/m, a = 10.447(2), b = 7.119(3), c = 10.684(2) Angstrom, beta = 112.98(1)degrees, V = 731.5(3) Angstrom 3, z = 2, D-c = 1.536 g cm(-3), R = 0.034, R(w) = 0.029; (NC)C10H14(COC(O)SN): P2(1)/c, a = 9.153(2), b = 19.134(2), c = 7.130(3) Angstrom, beta = 105.38(2)degrees, V = 1204(1) Angstrom 3, z = 4, D-c = 1.447 g cm(-3), R = 0.038, R(w) = 0.035.) The reaction of the precursor with dimethyl acetylenedicarboxylate (DMAD) in refluxing chlorobenzene gave a mixture that was resolved into pure compounds by Kugelrohr sublimation; these were shown to be sulfur, tetramethyl thiophenetetracarboxylate, 1,3-adamantanedinitrile, 1,3-bis(4,5-bis(methoxycarbonyl)-isothiazol-3-yl)-adamantane, and 1-cyano-3-(4,5-bis(methoxycarbonyl)-isothiazol-3-yl)-adamantane. The structures of the two new isothiazole derivatives were confirmed crystallographically. (Crystal data: C10H14(CNS . DMAD)(2): Pca2(1), a = 15.857(4), b = 11.562(4), c = 13.602(4) Angstrom, V = 2494(2) Angstrom 3, z = 4, D-c = 1.424 g cm(-3), R = 0.057, R(w) = 0.038; C10H14(CN)(CNS . DMAD): P2(1)/c, a = 19.683(2), b = 11.566(3), c = 7.727 (3) Angstrom, beta = 93.30(2)degrees, V = 1756(1) Angstrom 3, z = 4, D-c = 1.363 g cm(-3), R = 0.079, R(w) = 0.076.) The pattern of reactivity indicates that the synthetic equivalent of the bis(nitrile sulfide) may be present in solution but has a very short lifetime and failed to react at all with 1,3-adamantanedinitrile.

Electric Literature of 99-04-7, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 99-04-7.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Reference of 99-04-7, Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 99-04-7, Name is 3-Methylbenzoic acid, SMILES is O=C(O)C1=CC=CC(C)=C1, belongs to isothiazole compound. In a article, author is Kletskov, Alexey, V, introduce new discover of the category.

Mimics of Pincer Ligands: An Accessible Phosphine-Free N-(Pyrimidin-2-yl)-1,2-azole-3-carboxamide Framework for Binuclear Pd(II) Complexes and High-Turnover Catalysis in Water

We report for the first time cyclic phosphine-free head to tail N,N,N pincer-like (pincer complexes mimicking) N-(pyrimidin-2-yl)-1,2-azole-3-carboxamide Pd(II) complexes with deprotonated amide groups as high-turnover catalysts (TON up to 10(6), TOF up to 1.2 x 10(7) h(-1)) for cross-coupling reactions on the background of up to quantitative yields under Green Chemistry conditions. The potency of the described catalyst family representatives was demonstrated in Suzuki-Miyaura, Mizoroki-Heck, and Sonogashira reactions on industrially practical examples. Corresponding ligands could be synthesized based on readily available reagents through simple chemical transformations. Within the complex structures, a highly unusual 1,3,5,7-tetraza-2,6-dipalladocane frame could be observed.

Reference of 99-04-7, One of the oldest and most widely used commercial enzyme inhibitors is aspirin, which selectively inhibits one of the enzymes involved in the synthesis of molecules that trigger inflammation. you can also check out more blogs about 99-04-7.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com

 

Related Products of 99-04-7, Enzymes are biological catalysts that produce large increases in reaction rates and tend to be specific for certain reactants and products. 99-04-7, Name is 3-Methylbenzoic acid, SMILES is O=C(O)C1=CC=CC(C)=C1, belongs to isothiazole compound. In a article, author is Ichake, Sachin S., introduce new discover of the category.

N-Bromosuccinimide-Mediated Thiocyanation of Cyclohexene-Fused Isoxazoline N-Oxides

An efficient, metal-free, NBS-mediated thiocyanation protocol has been developed for the synthesis of (6-(hydroxyimino)-2-thiocyanatocyclohex-1-en-1-yl)(phenyl)methanone derivatives from cyclohexene-fused isoxazoline N-oxides under mild conditions. This rapid, one-pot transformation is achieved in acetonitrile, and provides access to diverse SCN-containing compounds bearing a wide range of functional groups in good to excellent yields. Moreover, an SCN containing product was further utilized for the synthesis of cyclohexanone ring-fused isothiazole derivatives.

Related Products of 99-04-7, Each elementary reaction can be described in terms of its molecularity, the number of molecules that collide in that step. The slowest step in a reaction mechanism is the rate-determining step.you can also check out more blogs about 99-04-7.

Reference:
Isothiazole – Wikipedia,
,Isothiazole – ScienceDirect.com