Category: 33216-52-3

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: 33216-52-3, is researched, Molecular C5H2Cl3N, about Thermochemical parameters of chlorinated compounds of pyridine, the main research direction is chlorinated pyridine formation enthalpy charge heat capacity entropy.Product Details of 33216-52-3.

Thermochem. and geometrical parameters of all chlorinated compounds of pyridine were calculated with the CBS-QB3 composite method. Standard entropies, standard Gibbs free energies of formation, standard enthalpies of formation, and heat capacities were computed and compared with their corresponding available exptl. data. Our calculated enthalpy values agree well with a rather limited corresponding exptl. data. Adjacent chlorinated sites in pyridine was found to incur a thermodn. penalty of 5.0 kcal/mol. While chlorination of pyridine is carried out at elevated temperatures in the gas and solvent media, acquiring the trend underpinning chlorination sequence at room temperature provides an insightful mechanistic insight. For this reason, we calculated Fukui indexes for electrophilic substitution and attempted to link obtained values with thermodn. stability orderings computed at 25 °C. Overall, the pattern and degree of chlorination induces very minor geometrical differences in reference to the unsubstituted pyridine. Calculated Fukui indexes predicts the chlorination sequence as follows; 2-chloro → 2,5-dichloro → 2,3,6-trichloro → 2,3,5,6-tetrachloro → 2,3,4,5,6-pentachloropyridine. However, a significant pos. charge accumulated in the N atom of the ortho-Wheland-type adduct renders its thermodynamically unstable by 8 kcal/mol in reference to the meta-Wheland intermediate. Overall, the sequence of chlorination is most likely to be sensitive to kinetics factors rather than thermodn. attributes; i.e., energies required to form the Wheland-type intermediates.

《Thermochemical parameters of chlorinated compounds of pyridine》 provides a strategy for the preparation of materials with excellent comprehensive properties, which is conducive to broaden the application field of this compound(3,4,5-Trichloropyridine)Product Details of 33216-52-3.

Reference:
Bromide – Wikipedia,
bromide – Wiktionary

Synthetic Route of C5H2Cl3N. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 3,4,5-Trichloropyridine, is researched, Molecular C5H2Cl3N, CAS is 33216-52-3, about Halogen bonding in substituted cobaloximes. Author is Rubin-Preminger, J. M.; Englert, U..

Aquabis(dimethylglyoximato)nitrocobalt(III) reacts with halogen-substituted pyridines to give nitro complexes in which the pyridine donors substitute the aqua ligand; reaction with halogen-substituted pyridinium chlorides directly displaces both the coordinated H2O mol. and the nitro ligand in a 1-pot reaction and affords the analogous chloro complexes. Ten crystal structures of eight new compounds are reported: among these, the nitro complex bis(dimethylglyoximato)nitro(4-chloropyridine)cobalt(III) was characterized by a remarkably long bond between the metal and the nitro ligand whereas the analogous chloro complex chlorobis(dimethylglyoximato)(4-chloropyridine)cobalt(III) features a very long Co-Cl distance. The structures communicated comprise three isomorphous pairs which are particularly suited for the comparative study of chloro and bromo derivatives The most relevant intermol. interactions in these compounds are due to very short O···halogen contacts of ∼2.9 Å whereas shortest interhalogen distances are slightly longer than the sum of the van der Waals radii. For both types of interactions, contact distances involving Br are shorter than those associated with Cl.

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary

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: 33216-52-3, is researched, Molecular C5H2Cl3N, about Deprotonative Metalation of Chloro- and Bromopyridines Using Amido-Based Bimetallic Species and Regioselectivity-Computed CH Acidity Relationships, the main research direction is chloro bromopyridine deprotometalation amidobimetal regioselectivity CH acidity relationship computation.COA of Formula: C5H2Cl3N.

A series of chloro- and bromopyridines have been deprotometalated by using a range of 2,2,6,6-tetramethylpiperidino-based mixed lithium-metal combinations. Whereas lithium-zinc and lithium-cadmium bases afforded different mono- and diiodides after subsequent interception with iodine, complete regioselectivities were observed with the corresponding lithium-copper combination, as demonstrated by subsequent trapping with benzoyl chlorides. The obtained selectivities have been discussed in light of the CH acidities of the substrates, determined both in the gas phase and as a solution in THF by using the DFT B3LYP method.

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary

The three-dimensional configuration of the ester heterocycle is basically the same as that of the carbocycle. Compound: 3,4,5-Trichloropyridine(SMILESS: C1=NC=C(C(=C1Cl)Cl)Cl,cas:33216-52-3) is researched.Product Details of 837-52-5. The article 《Polymeric versus monomeric and tetrahedral versus octahedral coordination in zinc(II) pyridine complexes》 in relation to this compound, is published in CrystEngComm. Let’s take a look at the latest research on this compound (cas:33216-52-3).

The preparation and crystal structures of eight zinc halo complexes with pyridine derivatives (ZnX2Ln, n = 1,2) is reported. The 1st 1-dimensional chain polymers [Zn(μ-Cl)2py]∞ (py = 3,5-dichloropyridine and 3,5-dibromopyridine) were synthesized by reaction of the 3,5-dihalopyridines with ZnCl2. In the resulting linear coordination polymer octahedral Zn(II) centers are linked in an edge-sharing fashion by halogen bridges in their pseudo-equatorial plane. In contrast to these findings the analogous reaction between ZnBr2 and the 3,5-dihalopyridines gave mononuclear tetrahedral complexes. Both of the Zn dihalides react with 3,4,5-trichloropyridine with formation of isotypic mol. crystals which show relatively short halogens···halogen contacts; their projections along the [001] direction exhibit a remarkable similarity to those of the chain polymers. From ZnX2 (X = Cl, Br) and 4,4′-bipyridyl (bpy) a zigzag chain coordination polymer [ZnX2(μ-bpy)]∞ was obtained.

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary

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, Magnetic Resonance in Chemistry called Determining and reporting purity of organic molecules: why qNMR, Author is Mahajan, Shivani; Singh, Inder Pal, which mentions a compound: 33216-52-3, SMILESS is C1=NC=C(C(=C1Cl)Cl)Cl, Molecular C5H2Cl3N, Electric Literature of C5H2Cl3N.

Although NMR was routinely used to determine/estimate relative number of protons for structure elucidation, it was rarely used to determine and report the purity of organic compounds Through this paper, the authors want to emphasize on routine use of quant. NMR (qNMR) for this purpose. The results of qNMR can be routinely considered as documentation of purity much like other established methods (HPLC, elemental anal. and DSC). qNMR is a fast, easy, accurate and nondestructive alternate to speed up the whole anal. process and serves the purpose of both identification and purity determination of compounds using single technique. Copyright © 2012 John Wiley and Sons, Ltd.

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary

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, Tetrahedron Letters called A practical, efficient, and rapid method for the oxidation of electron deficient pyridines using trifluoroacetic anhydride and hydrogen peroxide-urea complex, Author is Caron, Stephane; Do, Nga M.; Sieser, Janice E., which mentions a compound: 33216-52-3, SMILESS is C1=NC=C(C(=C1Cl)Cl)Cl, Molecular C5H2Cl3N, Formula: C5H2Cl3N.

A general method for the oxidation of electron-poor pyridines to their N-oxides using hydrogen peroxide-urea complex and TFAA in either CH2Cl2 or CH3CN was developed. The methodol. proved to tolerate a number of functional groups and substitution patterns and proceeded on notoriously difficult to oxidize substrates. For example, oxidation of 3,4-pyridinedicarboxylic acid di-Et ester under these conditions gave 3,4-pyridinedicarboxylic acid di-Et ester 1-oxide in 98% yield.

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Bromide – Wikipedia,
bromide – Wiktionary

Reference of 3,4,5-Trichloropyridine. Aromatic compounds can be divided into two categories: single heterocycles and fused heterocycles. Compound: 3,4,5-Trichloropyridine, is researched, Molecular C5H2Cl3N, CAS is 33216-52-3, about Additivity of substituent effects on the proton affinity and gas-phase basicity of pyridines. Author is Ebrahimi, A.; Habibi-Khorasani, S. M.; Jahantab, M..

The change in the proton affinity (PA) and basicity (GB) of pyridine with substituents have been considered by quantum mech. methods at the B3LYP/6-311++G(d,p) level of theory. The PA and GB values increase by the electron-donating substituents and decrease by the electron-withdrawing substituents. The effects of substituents on the PA and GB are approx. additive. The deviations of changes that are predicted from the additivity of substituent effects are generally lower than 30% from the calculated changes. Linear relationships are observed between the calculated PA values of substituted pyridines and the topol. properties of electron d., the mol. electrostatic potentials (MEP), and the N-H bond lengths. In addition, well-defined relations are established between the calculated PA values and the Hammett constants, and the reaction constant (ρ) has been calculated for the protonation reaction. With some exceptions, the effect of substituents are also additive on the electron d. and its Laplacian calculated at N-H BCP, and the MEP values calculated around the N atom.

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《The chlorination of methyl derivatives of pyridine. Part I. 2-Methylpyridine》. Authors are Sell, William James.The article about the compound:3,4,5-Trichloropyridinecas:33216-52-3,SMILESS:C1=NC=C(C(=C1Cl)Cl)Cl).Recommanded Product: 3,4,5-Trichloropyridine. Through the article, more information about this compound (cas:33216-52-3) is conveyed.

Based on the basic character of trichloropyridine, chlorine atoms may occupy the positions 3, 4, 5, and thus, experimental verification of this assumption was carried out. The substance 3:4:5-trichloro-2-aminopyridine was used for comparison. This compound should be obtained from the trichloropicolinic acid by converting it into its amide, and the latter by the Hoffmann reaction into the 3:4:5-trichloro-2-aminopyridine. Chlorine had no reactions the ordinary temperature, even in the presence of chlorine carriers as iodine or ferric chloride. However, when temperature of the hydrochloride was increased to 100°, fumes of hydrochloride were formed. As the chlorination proceeded, a heavy layer was formed in the liquid, which increased in quantity until the upper layer disappeared and no increase in weight occurred. At > 130°, a good deal of trichloropicolinic acid was decomposed into trichloropyridine, which remained in solution in sulfuric acid. Samples of the double salts with mercuric chloride from the different sources showed identical melting points and general characteristics. Traces of crystalline product was observed during the steam-distillation, and when recrystallized from an alcohol, it formed a mass of fine needles melting at 160°-161°.

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary

SDS of cas: 33216-52-3. So far, in addition to halogen atoms, other non-metallic atoms can become part of the aromatic heterocycle, and the target ring system is still aromatic. Compound: 3,4,5-Trichloropyridine, is researched, Molecular C5H2Cl3N, CAS is 33216-52-3, about Structure of products of chlorination of α-picoline.

The structures of the title products were determined by EPR, NMR, and mass spectroscopy. Isolated were 3,5-dichloro-, 3,4,5-trichloro-, 2,3,4,5-tetrachloro-, and pentachloropyridine, and I-IV; there was no V in the reaction mixture

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary

The reaction of an aromatic heterocycle with a proton is called a protonation. One of articles about this theory is 《[Haloderivatives of] pyridine[carboxylic acids]》. Authors are Dohrn, M.; Diedrich, P..The article about the compound:3,4,5-Trichloropyridinecas:33216-52-3,SMILESS:C1=NC=C(C(=C1Cl)Cl)Cl).Category: bromides-buliding-blocks. Through the article, more information about this compound (cas:33216-52-3) is conveyed.

3,5-Diiodochelidamic acid (I) [chloride, m. 149°; Me, m. 173°, Et (II), m. 169°, and benzyl, m. 200° (decomposition), esters] and Me2SO4 in aqueous KOH at 35° give 3,5-diiodo-N-methylchelidamic acid (III), m. 174° (decomposition) (Me ester, m. 194-5% while the Ag salt of II and Mel in xylene afford the Et ester, m. 100-1°, of 3,5-diiodo O-methylchelidamic (3,5-diiodo-4-methoxypyridine-2,6-dicarboxylic) acid, decomposes 176°. 3,5-Diiodo-4-ethoxy-, m. 174° (decomposition) (Me ester, m. 131°), -propoxy-, m. 156° (decomposition) (Me ester, m. 89°), -butoxy-, m. 145° (decomposition) (Me ester, m. 82°), and benzyloxy-, m. 167° (decomposition) (Me ester, m. 120°), -pyridine-2,6-dicarboxylic acids are prepared similarly. III heated at 170° gives 3,5-diiodo-N-methyl-4-pyridone, M. 214-5°, also prepared from 3,5-diiodo-4-pyridone (IV), m. 321° (decomposition), and Me2SO4 in aqueous KOH; IV is obtained from 4-pyridone and ICl in dilute HCl and by hydrolysis of its N-Ac derivative, m. 245° (decomposition) [from I and boiling AC2O]. I and IV with ClSO3H give the corresponding N-sulfo derivatives, m. 210° (decomposition) and 183° (decomposition), resp., hydrolyzed by H2O to H2SO4 and I and IV. 3,5-Diiodo-4-pyridone-N-acetic acid, m. 240° (decomposition), is prepared from IV and CH2ClCO2H. 4-Pyridone-2-carboxylic acid (V) and I in aqueous KOH give the 3,5-di-I derivative, decomposes 250° [N-Me, m. 159° (decomposition), and NCH2CO2H, m. 223° (decomposition), derivatives]; 2-pyridone-6-carboxylic acid similarly affords the 3,5-di-I derivative, decomposes 272° [N-Me derivative, m. 194° (decomposition)], also formed by iodination of 2-pyridone-5,6-dicarboxylic acid. 3,5-Dichloro-, m. above 300° (N-Me derivative, m. 166°), and 3,5-dibromo-, m. above 300° [N-Me derivative, m. 170° (decomposition)], -4-pyridone-2-carboxylic acids are obtained by halogenation of V. Et 3,5-dichlorochelidamate, m. 96°, and PCl5, give the Et ester, m. 35°, of 3,4,5-trichloropyridine-2,6-dicarboxylic acid, decomposes 150°. 4-Chloro-, m. 232° (decomposition) (Et ester, m. 111°), and 4-bromo-, m. 186° (decomposition) (Et ester, m. 98-9°), -3,5-diiodopyridine-2,6-dicarboxylic acids are prepared from II and PCl5 + POCl3 and PBr5, resp. The Et ester of 3,4,5-tri-bromopyridine-2,6-dicarboxylic acid (m. 180° (decomposition)) m. 67°. 3,4,5-Trichloropyridine, m. 76-7°, from 3,5-dichloro-4-pyridone, PCl5, and POCl3, at 125°, with EtOH-KHS gives 3,5-dichloro-4-thiolpyridine, m. 188°, oxidized by alk. KMnO4 to 3,5-dichloro-pyridine-4-sulfonic acid, m. above 300°. 4-Chloro-3,5-dibromo-, m. 98°, and 4-chloro 3,5-diiodo-, m. 175°, -pyridines are similarly converted by way of 3,5-dibromo-, m. 222°, and 3,5-diiodo-, m. 206° (decomposition), -4-thiolpyridines into 3,5-dibromo- (VI) and 3,5-diiodo- (VII), decompose 308°, -pyridine-4-sulfonic acids. 3,5-Dibromo- and 3,5-diiodopyridine-2-sulfonic acids, both decompose above 300°, are prepared similarly. VI and aqueous NH3 (d. 0.91) at 130° give 3,5-dibromo-4-aminopyridine, m. 169-70°;3,5-dibromo-4-anilino-, m. 167°, and -4-o-carboxyanilino-, m. 252° (as Et ester, m. 105-6°), -pyridines are formed with PhNH2 and o-NH2C6H4.CO2Et, resp. When an aqueous solution of VI is heated, 3,5,3′,5′-tetrabromo-N-4′-pyridyl-4-pyridone, m. above 300°, and SO2 are formed. 3,5,3′,5′-Tetraiodo-N-4′ -pyridyl-4-pyridone, decomposes above 300°, is obtained similarly from VII.

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Reference:
Bromide – Wikipedia,
bromide – Wiktionary