Tag: M.W:100-200

COA of Formula: C9H8BNO2. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Quinolin-6-ylboronic acid, is researched, Molecular C9H8BNO2, CAS is 376581-24-7, about Metal- and Base-Free Room-Temperature Amination of Organoboronic Acids with N-Alkyl Hydroxylamines. Author is Sun, Hong-Bao; Gong, Liang; Tian, Yu-Biao; Wu, Jin-Gui; Zhang, Xia; Liu, Jie; Fu, Zhengyan; Niu, Dawen.

We have found that readily available N-alkyl hydroxylamines are effective reagents for the amination of organoboronic acids in the presence of trichloroacetonitrile [e.g,. phenylboronic acid + N-benzylhydroxylamine → N-benzylaniline (99%) in presence of trichloroacetonitrile in tBuOH]. This amination reaction proceeds rapidly at room temperature and in the absence of added metal or base, it tolerates a remarkable range of functional groups, and it can be used in the late-stage assembly of two complex units.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Fishbein, Lawrence; Falk, Hans L.; Fawkes, John; Jordan, S. published an article about the compound: 1,2-Benzisoxazole( cas:271-95-4,SMILESS:C12=CC=CC=C1ON=C2 ).Formula: C7H5NO. Aromatic heterocyclic compounds can be classified according to the number of heteroatoms or the size of the ring. The authors also want to convey more information about this compound (cas:271-95-4) through the article.

Hazards which may be encountered on repeated and prolonged inhalation or contact with pesticidal synergists are discussed; included are methylenedioxyphenyl pesticidal synergists, and other classes of synergistic agents. Detoxification and detoxification inhibition are also discussed.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Safety of 1,2-Benzisoxazole. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 1,2-Benzisoxazole, is researched, Molecular C7H5NO, CAS is 271-95-4, about Stability, degradation impurities and decomposition kinetics for paliperidone from osmotic tablets. Author is Cassol, Jose Pedro Etchepare; de Souza Barbosa, Fabio; Garcia, Cassia V.; Mendez, Andreas S. L..

The antipsychotic paliperidone was investigated with a focus on stability, degradation impurities and kinetics reaction profile. Osmotic tablets 3 mg (OROS) were subjected to extraction in an ultrasonic bath and the resulting acidic solution was stressed by forced conditions. Degraded samples were monitored by HPLC-DAD in different storage times for acidic and alk. hydrolysis, oxidation, heat and photolysis. Photolysis was shown to be a strong degradation factor, with a drug content of 24.64% remaining after 24 h. Oxidation (H2O2 18%) caused a slow decomposition, with a drug content of 83.49% remaining after 72 h. Through kinetics graphics, first-order reactions were found for oxidation, heat and photolysis. By UPLC-MS anal., the degraded matrix could be investigated for identification of impurities with m/z 445.3128, m/z 380.8906, m/z 364.9391, m/z 232.9832 and m/z 217.0076, allowing the identification of derivatives N-oxide and with modifications in the lactam, benzisoxazole and pyrimidine rings. Paliperidone in liquid state, like anal. solutions or formulation, must be carefully handled to avoid drug exposure, specially in storage conditions.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Derivatives of o-Iodo-p-toluidine and of o-Iodo-p-nitrobenzoic Acid with Monoand Polyvalent Iodine》. Authors are Willgerodt, C.; Gartner, Rudolf.The article about the compound:1,2-Benzisoxazolecas:271-95-4,SMILESS:C12=CC=CC=C1ON=C2).Formula: C7H5NO. Through the article, more information about this compound (cas:271-95-4) is conveyed.

o-Iodo-p-toluidine, MeC6H3INH2, from 2-iodo-4-nitro-1-toluene and Fe(OH)2, in presence of aqueous NH3. Long, colorless needles, m. 37°. It is a very feeble base and its salts are decomposed by H2O. Hydrochloride, long, dark needles. Sulphate, lustrous plates. Nitrate, well developed, rhombic crystals, less soluble than the salts described above. Oxalate, small, rhombic crystals, m. and decomposes 103°. Carbamide, well developed, rhombic crystals, m. 194°. Nitrosocarbamide, yellow, lustrous needles, m. and decomposes 99°. It is unstable in air. Acetyl derivative,MeC6H3INHAc, colorless, interlaced needles, m. 130°. In alkaline soluble KMnO4 converts it into o-iodop-acetaminobenzoic acid (see below). With Cl it forms the iodo-dichloride, yellow needles, decomposes about 100°. Phenyl-p-acetaminotolyliodinium hydroxide, MeC6H3 (NHAc)IPhOH, from the preceding compound and HgPh2; alkaline. Iodide, pale yellow needles, m. 145°. It is unstable in air. Bromide, colorless rods, m. 159.5-60°. Bichromate, reddish brown needles, decomposes 80°. Chloroplatinate, small, yellow crystals, decomposes 110°, m. and evolves gas 125°. 2-Iodo-4-nitro-1-toluene, with HNO3 (d. 1.28), at 110-5° yields o-iodo-p-nitrobenzoic acid, O2NC6H3ICO2H; very long, pale yellow needles, m. 142°. Silver salt, colorless needles, unstable in air. Barium salt, crystals with I H2O. Methyl ester, long needles, m. 89°. Ethyl ester, large, highly lustrous rods, m. 44°. Chloride, yellow needles, b18 196°. Amide, yellow, rhombic crystals, m. 205°. o-Iodo-p-nitrobenzophenone, O2NC6H3IBz, from the chloride, AlCl3 and C6H6. Bundles of small needles, m. 90-1°. Oxime, from EtOH and HONH3Cl. Small rods, m. 161-1.5°. Indoxazene, formula (I) below, from the ketone, HONH3Cland alkali. Small, rhombic crystals, m. 139°. p-Nitrobenzoic acid o-iodo dichloride,yellow needles. Iodoso derivative (II) or (III), from the preceding compound and NaOH. Colorless, interlaced needles; various specimens m. 190-201°. It gives yellow solutionswith alkalies and concentrate H2SO4; when heated the latter solution liberates I. In Ac2Oand PhNH2 the color is red; after adding H2O the liquid shows a green fluorescence. The acid is stable towards boiling HCO2H, but Ac2O converts it into the iodo-nitrobenzoic acid. By the action of NaOH it yields NaIO3, and sodium iodonitrobenzoateand p-nitrobenzoate. The following derivatives of the iodoso acid have been prepared.Sodium salt, brown plates. Silver salt, small needles, explodes when heated. Bariumsalt, yellow needles. Copper salt, light green and amorphous. Lead salt, yellow powder. Methyl ester, small, interlaced needles, m. 180-1°. Iododichloride, yellow and crystalline. o-lodoxy-p-nitrobenzoic acid, O2IC6H3(NO2)CO2H, from the iodosoacid and KMnO4 in acid solution, or from NaOCl. Colorless needles, m. and explodesslightly 205°. It decomposes carbonates as also does the iodoso acid, and has a sourtaste. Silver salt, small needles, explodes violently when heated. Lead salt, paleyellow and amorphous. o-Iodo-p-acetaminobenzoic acid, AcNHC6H3ICO2H, from theiodoacettoluidide described above and KMnO4, in presence of MgSO4 to neutralize theKOH formed during the reaction. Needles, m. 213-4°. o-Iodo-p-aminobenzoic acid,from the preceding compound and HCl, or by reducing the nitro acid with SnCl2 inpresence of glacial AcOH. Needles, m. and decomposes 180°. Hydrochloride, welldeveloped rods, decomposes in air. Silver salt, small needles, darkens rapidly on exposure to light. Methyl ester, needles, m. 112°.

As far as I know, this compound(271-95-4)Formula: C7H5NO can be applied in many ways, which is helpful for the development of experiments. Therefore many people are doing relevant researches.

Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Synthetic Route of C3H4BrN. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 2-Bromopropanenitrile, is researched, Molecular C3H4BrN, CAS is 19481-82-4, about Atom-transfer radical polymerization of acrylonitrile under microwave irradiation. Author is Hou, Chen; Guo, Zhenliang; Liu, Junshen; Ying, Liang; Geng, Dongdong.

A single-pot atom-transfer radical polymerization under microwave irradiation was first used to successfully synthesize polyacrylonitrile. This was achieved with FeBr2/isophthalic acid as the catalyst and 2-bromopropionitrile as the initiator. With the same exptl. conditions, the apparent rate constant under microwave irradiation was higher than that under conventional heating. An FeBr2/isophthalic acid ratio of 1:2 not only gave the best control of mol. weight and its distribution but also provided a rather rapid reaction rate. The polymers obtained were end-functionalized by bromine atoms, and they were used as macroinitiators to proceed the chain extension polymerization

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Most of the compounds have physiologically active properties, and their biological properties are often attributed to the heteroatoms contained in their molecules, and most of these heteroatoms also appear in cyclic structures. A Journal, Article, Research Support, Non-U.S. Gov’t, Organic Letters called NaI/PPh3-Mediated Photochemical Reduction and Amination of Nitroarenes, Author is Qu, Zhonghua; Chen, Xing; Zhong, Shuai; Deng, Guo-Jun; Huang, Huawen, which mentions a compound: 376581-24-7, SMILESS is OB(C1=CC=C2N=CC=CC2=C1)O, Molecular C9H8BNO2, Computed Properties of C9H8BNO2.

A mild transition-metal- and photosensitizer-free photoredox system based on the combination of NaI and PPh3 was found to enable highly selective reduction of nitroarenes. This protocol tolerated a broad range of reducible functional groups such as halogen (Cl, Br and even I), aldehyde, ketone, carboxyl and cyano. Moreover, the photoredox catalysis with NaI and stoichiometric PPh3 provides also an alternative entry to Cadogan-type reductive amination when o-nitrobiarenes were used.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 2-Bromopropanenitrile(SMILESS: CC(Br)C#N,cas:19481-82-4) is researched.Computed Properties of C7H3ClN2O2S. The article 《Ab Initio Evaluation of the Thermodynamic and Electrochemical Properties of Alkyl Halides and Radicals and Their Mechanistic Implications for Atom Transfer Radical Polymerization》 in relation to this compound, is published in Journal of the American Chemical Society. Let’s take a look at the latest research on this compound (cas:19481-82-4).

High-level ab initio MO calculations were used to study the thermodn. and electrochem. parameters relevant to the mechanism of atom transfer radical polymerization (ATRP). Homolytic bond dissociation energy (BDE) and standard reduction potential (SRP) were calculated for a series of alkyl halides (R-X; R = CH2CN, CH(CH3)CN, C(CH3)2CN, CH2COOC2H5, CH(CH3)COOCH3, C(CH3)2COOCH3, C(CH3)2COOC2H5, CH2Ph, CH(CH3)Ph, CH(CH3)Cl, CH(CH3)OCOCH3, CH(Ph)COOCH3, SO2Ph, Ph; X = Cl, Br, I) both in the gas phase and in two common organic solvents, acetonitrile and DMF. The SRP of the corresponding alkyl radicals, R•, was also examined The computational results are in a good agreement with the exptl. data. For all alkyl halides examined, , in the solution phase, one-electron reduction results in the fragmentation of the R-X bond to the corresponding alkyl radical and halide anion; a hypothetical outer-sphere electron transfer (OSET) in ATRP should occur via concerted dissociative electron transfer rather than a two-step process with radical anion intermediates. Both the homolytic and heterolytic reactions are favored by electron-withdrawing substituents and/or those that stabilize the product alkyl radical, which explains why monomers such as acrylonitrile and styrene require less active ATRP catalysts than vinyl chloride and vinyl acetate. The rate constant of the hypothetical OSET reaction between bromoacetonitrile and CuI/TPMA (tris[(2-pyridyl)methyl]amine) complex was estimated using Marcus theory for the electron-transfer processes. The estimated rate constant kOSET = ∼10-11 M-1 s-1 is significantly smaller than the exptl. measured activation rate constant (kISET = ∼82 M-1 s-1 at 25° in acetonitrile) for the concerted atom transfer mechanism (inner-sphere electron transfer, ISET), implying that the ISET mechanism is preferred. For monomers bearing electron-withdrawing groups, the one-electron reduction of the propagating alkyl radical to the carbanion is thermodynamically and kinetically favored over the one-electron reduction of the corresponding alkyl halide unless the monomer bears strong radical-stabilizing groups. Thus, for monomers such as acrylates, catalysts favoring ISET over OSET are required to avoid chain-breaking side reactions.

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

HPLC of Formula: 19481-82-4. The reaction of aromatic heterocyclic molecules with protons is called protonation. Aromatic heterocycles are more basic than benzene due to the participation of heteroatoms. Compound: 2-Bromopropanenitrile, is researched, Molecular C3H4BrN, CAS is 19481-82-4, about Use of Yb-based catalyst for AGET ATRP of acrylonitrile to simultaneously control molecular mass distribution and tacticity. Author is Ma, Jing; Chen, Hou; Zhang, Min; Wang, Chunhua; Zhang, Ying; Qu, Rongjun.

Yb-based catalyst was used for the first time for atom transfer radical polymerization using activators generated by electron transfer (AGET ATRP) of acrylonitrile (AN) with 2-bromopropionitrile (BPN) as initiator, 2, 2′-bipyridine (bipy) as ligand, and tin(II) bis(2-ethylhexanoate) (Sn(EH)2) as reducing agent in the presence of air. With respect to AGET ATRP of AN catalyzed by CuBr2, an evident increase of polymer tacticity was observed for AGET ATRP of AN. The increase of syndiotacticity became more and more pronounced than the increase of isotacticity of polyacrylonitrile (PAN) along with YbBr3 content. The block copolymer PAN-b-PMMA with mol. weight at 60,000 and polydispersity at 1.36 was successfully prepared

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Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

Application of 19481-82-4. The mechanism of aromatic electrophilic substitution of aromatic heterocycles is consistent with that of benzene. Compound: 2-Bromopropanenitrile, is researched, Molecular C3H4BrN, CAS is 19481-82-4, about Potential Energy Surfaces for Gas-Phase SN2 Reactions Involving Nitriles and Substituted Nitriles. Author is Fridgen, Travis D.; Burkell, Jami L.; Wilsily, Ashraf N.; Braun, Vicki; Wasylycia, Josh; McMahon, Terry B..

The stationary points on the potential energy surfaces for a number of gas-phase SN2 reactions have been determined using a combination of pulsed ionization high-pressure mass spectrometry. MP2/6-311++G**//B3LYP/6-311+G** calculations are shown to provide excellent agreement with the exptl. determined values, providing confidence for the use of this computational method to predict values that are not available exptl. The binding in the halide/nitrile complexes has been described in the past as either hydrogen bonding or electrostatic bonding. The trends in the binding energies observed here, though, cannot be rationalized in terms of simply hydrogen bonding or ion-dipole bonding but a mixture of the two. The computed structures support the description of binding as a mixture of hydrogen bonding and ion-dipole bonding.

As far as I know, this compound(19481-82-4)Application of 19481-82-4 can be applied in many ways, which is helpful for the development of experiments. Therefore many people are doing relevant researches.

Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Derivatives of o-Iodo-p-toluidine and of o-Iodo-p-nitrobenzoic Acid with Monoand Polyvalent Iodine》. Authors are Willgerodt, C.; Gartner, Rudolf.The article about the compound:1,2-Benzisoxazolecas:271-95-4,SMILESS:C12=CC=CC=C1ON=C2).Formula: C7H5NO. Through the article, more information about this compound (cas:271-95-4) is conveyed.

o-Iodo-p-toluidine, MeC6H3INH2, from 2-iodo-4-nitro-1-toluene and Fe(OH)2, in presence of aqueous NH3. Long, colorless needles, m. 37°. It is a very feeble base and its salts are decomposed by H2O. Hydrochloride, long, dark needles. Sulphate, lustrous plates. Nitrate, well developed, rhombic crystals, less soluble than the salts described above. Oxalate, small, rhombic crystals, m. and decomposes 103°. Carbamide, well developed, rhombic crystals, m. 194°. Nitrosocarbamide, yellow, lustrous needles, m. and decomposes 99°. It is unstable in air. Acetyl derivative,MeC6H3INHAc, colorless, interlaced needles, m. 130°. In alkaline soluble KMnO4 converts it into o-iodop-acetaminobenzoic acid (see below). With Cl it forms the iodo-dichloride, yellow needles, decomposes about 100°. Phenyl-p-acetaminotolyliodinium hydroxide, MeC6H3 (NHAc)IPhOH, from the preceding compound and HgPh2; alkaline. Iodide, pale yellow needles, m. 145°. It is unstable in air. Bromide, colorless rods, m. 159.5-60°. Bichromate, reddish brown needles, decomposes 80°. Chloroplatinate, small, yellow crystals, decomposes 110°, m. and evolves gas 125°. 2-Iodo-4-nitro-1-toluene, with HNO3 (d. 1.28), at 110-5° yields o-iodo-p-nitrobenzoic acid, O2NC6H3ICO2H; very long, pale yellow needles, m. 142°. Silver salt, colorless needles, unstable in air. Barium salt, crystals with I H2O. Methyl ester, long needles, m. 89°. Ethyl ester, large, highly lustrous rods, m. 44°. Chloride, yellow needles, b18 196°. Amide, yellow, rhombic crystals, m. 205°. o-Iodo-p-nitrobenzophenone, O2NC6H3IBz, from the chloride, AlCl3 and C6H6. Bundles of small needles, m. 90-1°. Oxime, from EtOH and HONH3Cl. Small rods, m. 161-1.5°. Indoxazene, formula (I) below, from the ketone, HONH3Cland alkali. Small, rhombic crystals, m. 139°. p-Nitrobenzoic acid o-iodo dichloride,yellow needles. Iodoso derivative (II) or (III), from the preceding compound and NaOH. Colorless, interlaced needles; various specimens m. 190-201°. It gives yellow solutionswith alkalies and concentrate H2SO4; when heated the latter solution liberates I. In Ac2Oand PhNH2 the color is red; after adding H2O the liquid shows a green fluorescence. The acid is stable towards boiling HCO2H, but Ac2O converts it into the iodo-nitrobenzoic acid. By the action of NaOH it yields NaIO3, and sodium iodonitrobenzoateand p-nitrobenzoate. The following derivatives of the iodoso acid have been prepared.Sodium salt, brown plates. Silver salt, small needles, explodes when heated. Bariumsalt, yellow needles. Copper salt, light green and amorphous. Lead salt, yellow powder. Methyl ester, small, interlaced needles, m. 180-1°. Iododichloride, yellow and crystalline. o-lodoxy-p-nitrobenzoic acid, O2IC6H3(NO2)CO2H, from the iodosoacid and KMnO4 in acid solution, or from NaOCl. Colorless needles, m. and explodesslightly 205°. It decomposes carbonates as also does the iodoso acid, and has a sourtaste. Silver salt, small needles, explodes violently when heated. Lead salt, paleyellow and amorphous. o-Iodo-p-acetaminobenzoic acid, AcNHC6H3ICO2H, from theiodoacettoluidide described above and KMnO4, in presence of MgSO4 to neutralize theKOH formed during the reaction. Needles, m. 213-4°. o-Iodo-p-aminobenzoic acid,from the preceding compound and HCl, or by reducing the nitro acid with SnCl2 inpresence of glacial AcOH. Needles, m. and decomposes 180°. Hydrochloride, welldeveloped rods, decomposes in air. Silver salt, small needles, darkens rapidly on exposure to light. Methyl ester, needles, m. 112°.

As far as I know, this compound(271-95-4)Formula: C7H5NO can be applied in many ways, which is helpful for the development of experiments. Therefore many people are doing relevant researches.

Reference:
Highly efficient and robust molecular ruthenium catalysts for water oxidation,
Catalysts | Special Issue : Ruthenium Catalysts – MDPI