Day: April 8, 2022

Electric Literature of C8H8N2S. 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-Mercapto-5-methylbenzimidazole, is researched, Molecular C8H8N2S, CAS is 27231-36-3, about New Antimony(III) Bromide Complexes with Thioamides: Synthesis, Characterization, and Cytostatic Properties. Author is Ozturk, Ibrahim I.; Hadjikakou, Sotiris K.; Hadjiliadis, Nick; Kourkoumelis, Nikolaos; Kubicki, Maciej; Tasiopoulos, Anastasios J.; Scleiman, Hanadi; Barsan, Mirela M.; Butler, Ian S.; Balzarini, Jan.

New antimony(III) bromide complexes with the heterocyclic thioamides, thiourea (TU), 2-mercapto-1-methylimidazole (MMI), 2-mercaptobenzimidazole (MBZIM), 2-mercapto-5-methylbenzimidazole (MMBZIM), 5-ethoxy-2-mercaptobenzimidazole (EtMBZIM), 2-mercapto-3,4,5,6-tetrahydropyrimidine (tHPMT), 2-mercaptopyridine (PYT), 2-mercaptothiazolidine (MTZD), 3-methyl-2-mercaptobenzothiazole (MMBZT), and 2-mercaptopyrimidine (PMTH) [SbBr3(TU)2] (1), [SbBr3(MMI)2] (2), {[SbBr2(MBZIM)4]+[Br]-·H2O} (3), {[SbBr2(μ2-Br)(MMBZIM)2]2} (4), {[SbBr2(μ2-Br)(EtMBZIM)2]2·MeOH} (5), {[SbBr3(μ2-S-tHPMT)(tHPMT)]n} (6), {[SbBr2(μ2-Br)(PYT)2]n} (7), {[SbBr2(μ2-Br)(MTZD)2]n} (8), [SbBr3(MMBZT)2] (9), and {[SbBr5]2-[(PMTH2+)2]} (10) were synthesized and characterized by elemental anal., conductivity measurements, FTIR spectroscopy, FT-Raman spectroscopy, TG-DTA anal., and x-ray powder diffraction. The crystal structures of 3, 4, 5, 6, 7, 8, and 10 were also determined by x-ray diffraction. In 3, four sulfur atoms from thione ligands and two bromide ions form an octahedral (Oh) cationic [SbS4Br2]+ species in which the two bromide anions lie at axial positions. A third bromide counteranion neutralizes the whole complex. 4 And 5 are dimers, whereas 6, 7 and 8 are polymers, built up by monomeric units of square pyramidal (SP) geometry around the metal center, which were formed by two sulfur atoms of thioamide ligands and three bromide ions. Finally, 10 is ionic salt containing 1-dimensional polymeric network of {[SbBr5]2-}n anions and [(PMTH2+)2] countercations in the lattice. The complexes showed mostly a moderate cytostatic activity against a variety of tumor cell lines.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

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, Comptes Rendus des Seances de l’Academie des Sciences, Serie C: Sciences Chimiques called Dipole moments and electron distribution of some benzazole heterocycles, Author is Galy, Anne Marie; Llinares, Jeannine; Galy, Jean Pierre; Barbe, Jacques, which mentions a compound: 6797-13-3, SMILESS is CCC1=NC2=CC=CC=C2O1, Molecular C9H9NO, Formula: C9H9NO.

The dipole moments of 2-substituted benzoxazoles (I; X = O, R = H, Me, Et, MeS, NH2, NHEt, CN, Ph), benzothiazoles (I; X = S, R = Me, MeS, MeO, NH2, Me2N, CN) and II (Z = O, R1 = H, Me; Z = S, R1 = Me) were measured in C6H6 and compared with values calculated by a vectorial mol. increment method. The results indicate a slight delocalization of the C(2)-N(3) double bond. Benzoxazolone is in tautomeric equilibrium

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

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, Physical Chemistry Chemical Physics called Proton in the ring: spectroscopy and dynamics of proton bonding in macrocycle cavities, Author is Gamez, Francisco; Aviles-Moreno, Juan R.; Berden, Giel; Oomens, Jos; Martinez-Haya, Bruno, which mentions a compound: 33941-15-0, SMILESS is O1CCOCCOCCOCCOCCNCC1, Molecular C12H25NO5, Application In Synthesis of 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane.

The proton bond is a paradigmatic quantum mol. interaction and a major driving force of supramol. chem. The ring cavities of crown ethers provide an intriguing environment, promoting competitive proton sharing with multiple coordination anchors. This study shows that protons confined in crown ether cavities form dynamic bonds that migrate to varying pairs of coordinating atoms when allowed by the flexibility of the macrocycle backbone. Prototypic native crown ethers (12-crown-4, 15-crown-5 and 18-crown-6) and aza-crown ethers (cyclen, 1-aza-18-crown-6 and hexacyclen) are investigated. For each system, IR action spectroscopy experiments and ab initio Mol. Dynamics computations are employed to elucidate the structural effects associated with proton diffusion and its entanglement with the conformational and vibrational dynamics of the protonated host.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《Furyl alkyl ketones》. Authors are Monoya, K..The article about the compound:1-(Furan-2-yl)propan-1-onecas:3194-15-8,SMILESS:O=C(C1=CC=CO1)CC).Related Products of 3194-15-8. Through the article, more information about this compound (cas:3194-15-8) is conveyed.

For the study of the relation between the chem. constitation of furyl alkyl ketones and their optical properties and also of the chem. action of alkyl nitrites and Na toward the ketones, the present study was carried out by M. The furyl alkyl ketones were prepared from furfural nitrite by the methods of Blaise (Compt. rend. 132, 38; 133, 299) and Kabina and Murayama, viz., Mg and the alkyl halide in dry Et2O was added to the nitrite in Ft2O; after the reaction was completed, the whole mixture was warmed, treated with H2SO4 and little H2C2O4 and then decomposed with steam. Thus, the following substances were prepared: C4H3O.COMe, C4H3OCOEt, C4H3OCOPr, iso-BuCOC4H3O, iso-AmCOC4H3O. Ethyl furoyldimethylacetate, light yellow liquid, b20 138-41°; furyl benzyl ketone, plates, m. 47-8°, solublein Et2O, difficultly sel. in alc.; oxime, m. 125-6°, soluble in alc., Et2O, petr. ether, C6H6; semicarbozone, m. 171-2°, difficultly soluble in alc. and insoluble in H2O. M. got pure ketones by transforming them into their oximes. During the preparation of furyl isobutyl and furyl isoamyl ketones, M. succeeded in isolating ketamines corresponding to each ketone, as a double salt with NH4Cl, (C4H3O.C(:NH)C4H9)2NH4Cl, m. 285-91°; (C4H30C(:NH)C5H11)2-NH4Cl, m. 268-70°, which by treatment with HCl easily yield ketones. So, the formation of ketone from nitrite may be represented by the following scheme: RCN + R’MgBr → RCR’:N.MgBr → RR’C:NH → RCOR’. The optical properties of the ketones studied by M. are shown in the table: , d4., nD., Mol. reference, Exaltation.;C4H3OCOMe ……………, 1.0977 (29.3°), 1.50177, 29.57, 1.14;C4H3O.COEt………………, 1.0587(29.5°), 1.49623, 34.25, 1.20;C4H3O.COPr………………, 1.0416(11.4°), 4.49970, 38.97, 1.31;C4H3O.COC4H9……………, 1.0160(14.6°), 1.49488, 43.64, 1.36;C4H3O.COC5H11……………, 0.9988(11°), 1.49260, 48.31, 1.41; The exaltation of the ketones increases with increasing mol. weight The action of alkyl nitrite and Na on the ketones was studied carefully by M. 7 g. furyl benzyl ketone in 50 cc. absolute Et2O and 3.5 g. EtNO2 and 0.8 g. Na at -13°, were neutralized with 1% NaOH, extracted with Et2O, and the H2O solution saturated with CO2 and then acidified with HCl, successively. 2 g. Et pyromucate, 1.4 g. pyromucic acid, 1.6 g. β-benzaldoxime and 1 g. isonitrosodesoxybenzofuroin, m. 127-30°, were isolated and identified. M. also obtained valeraldoxime from furyl amyl ketone. On applying the same reactions to the other ketones, he obtained the following results: , Ester., Free acid., Isonitroso compounds, Aldoxime.;PhCOBz;-10° ……………….., 37.6%, 28.1%, 28.3%, 16;5-10°………………, 11.4%, 38.6%, 40.1%, small;15°………………, 13.7%, 41.1%, 43.6%, small;PhCOEt………………, 10.5%, 50.5%, 24.7%, ..;PhCH:CHCH:CHCOMe……….., …., 30%, …., ..; By the action of AmNO2 and Na on menthone was obtained 2,6-dimethyl-3-ketoöctoic acid, isolated as the semicarbazone, m. 151-2°. The mechanism of the reaction between alkyl nitrite and Na and furyl ketone, may be represented in the following scheme:

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

Heterocyclic compounds can be divided into two categories: alicyclic heterocycles and aromatic heterocycles. Compounds whose heterocycles in the molecular skeleton cannot reflect aromaticity are called alicyclic heterocyclic compounds. Compound: 503538-69-0, is researched, Molecular C38H24F4O4P2, about Synthesis of homoallylic alcohols via Lewis acid assisted enantioselective desymmetrization, the main research direction is butenediol carbonate arylboronate enantioselective allylic substitution rhodium catalyst; homoallylic alc asym synthesis.Formula: C38H24F4O4P2.

A highly enantioselective allylic substitution of (Z)-but-2-ene-1,4-diol derivatives was developed using a Rh(I) catalyst and arylboronates as nucleophiles. The reaction yields versatile homoallylic alcs. from readily available linear bis-carbonates.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2-Mercapto-5-methylbenzimidazole( cas:27231-36-3 ) is researched.Computed Properties of C8H8N2S.Aslanidis, Paraskevas; Cox, Philip J.; Divanidis, Savvas; Tsipis, Athanassios C. published the article 《Copper(I) Halide Complexes with 1,3-Propanebis(diphenylphosphine) and Heterocyclic Thione Ligands: Crystal and Electronic Structures (DFT) of [CuCl(pymtH)(dppp)], [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2》 about this compound( cas:27231-36-3 ) in Inorganic Chemistry. Keywords: copper propanebisphosphine halo heterocyclic thione complex preparation; crystal structure copper propanebisphosphine halo heterocyclic thione complex; DFT MO calculation copper halo propanebisphosphine complex interaction pyrimidinethione. Let’s learn more about this compound (cas:27231-36-3).

Reaction of Cu(I) chloride or bromide with equimolar amounts of the diphos ligand 1,3-propanebis(diphenylphosphine) and a heterocyclic thione (L) in MeCN/MeOH solvent afforded mononuclear complexes [CuX(dppp)(L)] with the diphosphine ligand acting as a chelating ligand. In contrast, Cu(I) iodide under the same conditions gave dimeric [Cu(μ-I)(dppp)]2, which contains doubly bridging iodo ligands. The structures of three complexes, namely, [CuCl(pymtH)(dppp)] (pymtH = 2-pyrimidinethione), [CuBr(pymtH)(dppp)], and [Cu(μ-I)(dppp)]2, were established by single-crystal x-ray diffraction. D. functional calculations at the B3LYP level of theory provided a satisfactory description of the structural, bonding, electronic, and related properties of the [CuX(PH3)2] and [CuX(1,3-pdp)] (1,3-pdp = 1,3-propanediphosphine) complexes and their dimers along with their associations with the pyrimidine-2-thione (pymtH) ligand. The interaction of the pymtH ligand with the Cu(I) metal center in these complexes corresponds to loose associations, the computed interaction energies predicted to be ∼20 kcal/mol for all complexes in the series. The bonding mechanism of the thione ligand with the Cu(I) metal centers involves both a σ-dative and π-back-bonding components. The coordination of the pymtH ligand is further stabilized by X···H-N bond formation being more pronounced in the chloro than in the iodo derivatives The Cu-X bond also is a composite bond involving σ- and π-dative bonding components. Most important is the presence of π-type MOs delocalized over the entire four-membered Cu(μ-X)2Cu ring, which supports a ring current and could probably account for the nearly equivalent Cu-X bonds in the rhombus. Also, all [Cu(μ-X)(PH3)2]2 dimers exhibit a σ-type MO corresponding to weak Cu···Cu interactions supporting through-ring intermetallic interactions, which seems to be responsible for the stabilization of the otherwise unstable antiarom. Cu(μ-X)2Cu ring.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 2-Mercapto-5-methylbenzimidazole( cas:27231-36-3 ) is researched.Synthetic Route of C8H8N2S.Raditoiu, Valentin; Wagner, Luminita; Raditoiu, Alina; Ardeleanu, Petrea; Grigoriu, Nicoleta; Tarabasanu-Mihaila, Corneliu published the article 《Heterocyclic dyes with condensed rings derived from 1,3-dihydro-2H-benzimidazole-2-thiones. Benzimidazo[2,1-b]naphtho[2,3-d]thiazole-7,12-diones》 about this compound( cas:27231-36-3 ) in Revista de Chimie (Bucharest, Romania). Keywords: benzimidazonaphthothiazoledione dye preparation chloronaphthoquinone cyclocondensation benzimidazothione. Let’s learn more about this compound (cas:27231-36-3).

Seven new benzimidazo[2,1-b]naphtho[2,3-d]thiazole-7,12-dione dyes have been synthesized by cyclocondensation of 2,3-dichloro-1,4-naphthoquinone with some 1,3-dihydro-2H-benzimidazole-2-thione derivatives The reaction products were purified and characterized by means of elemental anal., UV-VIS, IR, and 1H- and 13C-NMR spectra, and thermal anal. Structure-property relationships in the dyes are discussed with respect to the nature of the substituents in the benzimidazole moieties.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

Reference of 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane. Aromatic heterocyclic compounds can also be classified according to the number of heteroatoms contained in the heterocycle: single heteroatom, two heteroatoms, three heteroatoms and four heteroatoms. Compound: 1,4,7,10,13-Pentaoxa-16-azacyclooctadecane, is researched, Molecular C12H25NO5, CAS is 33941-15-0, about Covalently decorated crown ethers on magnetic graphene oxides as bi-functional adsorbents with tailorable ion recognition properties for selective metal ion capture in water. Author is Nisola, Grace M.; Parohinog, Khino J.; Cho, Min Kyung; Burnea, Francis Kirby B.; Lee, Jin Yong; Seo, Jeong Gil; Lee, Seong-Poong; Chung, Wook-Jin.

Metal ions (Mn+) in water are considered as environmental pollutants, as industrial impurities or as potential secondary sources for valuable metals. Increasing generation of complex feed streams has raised the need for more specialized adsorbents that could preferentially capture the target Mn+. While graphene oxide (GO) is an effective adsorbent, its indiscriminate sequestration neg. affects its selectivity. To meet the growing demand for more Mn+-selective materials, GO adsorbents with dual features of ion recognition and magnetic responsiveness were developed. The bi-functional GOs were fabricated by in-situ nucleation of Fe3O4 nanoclusters on GO oxygenous groups and by direct grafting of ethynylbenzene linkers on its backbone, which served as tethering sites for the macrocyclic crown ether (CEs) ligands with tunable Mn+ affinities (i.e. CE@Fe3O4-rGO). As proof-of-concept, 12CE4@Fe3O4-rGO was proven highly selective for Li+ capture, achieving α = 367-14,513 against Na+, K+, Mg2+, Ca2+ in seawater. Its Langmuir-type Li+ adsorption achieved nearly ∼100% 12CE4 utilization (1.03 mmol g-1 CE loading). Its pseudo-second uptake rate demonstrated its rapid Li+ capture. 12CE4@Fe3O4-rGO is water-dispersible, magnetically retrievable, and recyclable with consistent Li+ uptake performance. By replacing the CEs with aza15CE5, aza18CE6 and dibenzo-24CE8, three more types of CE@Fe3O4-rGOs (1.24-1.71 mmol CE g-1) were successfully synthesized with varying affinities towards heavy metals, radionuclides and alkali metal ions. These findings highlight the versatility of the proposed technique in producing a wide selection of CE@Fe3O4-rGOs which can be used for selective Mn+ capture in various application for water decontamination, salts removal, and resource recovery.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

The preparation of ester heterocycles mostly uses heteroatoms as nucleophilic sites, which are achieved by intramolecular substitution or addition reactions. Compound: 1-(Furan-2-yl)propan-1-one( cas:3194-15-8 ) is researched.Recommanded Product: 1-(Furan-2-yl)propan-1-one.Guillen, Maria D.; Manzanos, Maria J. published the article 《Smoke and liquid smoke. Study of an aqueous smoke flavouring from the aromatic plant Thymus vulgaris L》 about this compound( cas:3194-15-8 ) in Journal of the Science of Food and Agriculture. Keywords: thyme smoke flavor composition. Let’s learn more about this compound (cas:3194-15-8).

An aqueous smoke flavoring from Thymus vulgaris L was obtained. The qual. and quant. composition of its dichloromethane extract was studied by gas chromatog. and gas chromatog./mass spectrometry. In addition to the common smoke components such as aldehydes, ketones, diketones, esters, acids, furan and pyran derivatives, alkyl aryl ethers, phenol, guaiacol and syringol derivatives, some terpenic compounds were detected. Differences between this aqueous liquid smoke and others from various kinds of wood are due not only to the absence or presence of some compounds but also to the proportions of the different groups of components present in the mixture Some aldehydes, esters, guaiacol and its derivatives and terpenic compounds contribute to the overall odor of this liquid smoke more significantly than the ketones, furan and pyran derivatives, acids, phenol and its derivatives and syringol. The yield in smoke components obtained from the pyrolysis of Thymus vulgaris L at 488°C is of a similar order to that obtained from other woods.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem

COA of Formula: C8H8N2S. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 2-Mercapto-5-methylbenzimidazole, is researched, Molecular C8H8N2S, CAS is 27231-36-3, about New spectrophotometric method for the determination of Hg(II) in fish samples. Author is Martiniano, Lorena Carvalho; Bezerra, Cicero Welligton Brito; Marques, Edmar Pereira; Gouveia de Sousa, Antonio; Fernandes, Ridvan Nunes; Marques, Aldalea Lopes Brandes.

A simple, rapid, sensitive, and selective spectrophotometric method was developed for the determination of mercury at trace levels using 2-mercapto-5-methylbenzimidazole (MMBI). The color product (λmax = 320 nm) is formed in aqueous 0.04 M Britton-Robinson buffer pH 8.0 instantly and its absorbance remains stable for >24 h. Mercury nitrate dihydrate (Hg(NO3)2.2H2O) was used as standard analyte. The average molar absorption coefficient is 2.71 × 104 L/mol.cm. The chelate stoichiometric composition (Hg:MMBI) is 1:1. Considerable excesses of copper, zinc, lead, and cadmium did not interfere in the assay. The method allows determination of mercury in the range of 2 × 10-6 to 4 × 10-5 mol/L with good precision and accuracy; the detection limit was 9.9 × 10-7 mol Hg/L. The method was used for anal. of fish samples and the results were compared with at. absorption spectrometry data. The relative standard deviations for the analyzed samples were 7.2-33% (n = 5), while the Errors were 1.63-11.6.

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Reference:
Benzoxazole – Wikipedia,
Benzoxazole | C7H5NO – PubChem