Category: 1435-43-4

Yan, Tao; Zhao, Liqin; He, Mian; Soule, Jean-Francois; Bruneau, Christian; Doucet, Henri published the artcile< Reactivity of 3-substituted fluorobenzenes in palladium-catalysed direct arylations with aryl bromides>, Recommanded Product: 1-Chloro-3,5-difluorobenzene, the main research area is fluoroarene aryl bromide direct arylation reactivity palladium catalyst; fluorobiaryl preparation reactivity Hammett constant substituent effect.

The influence of both electron-withdrawing and electron-donating substituents such as nitro, nitrile, chloro, bromo and methoxy at C-3 on fluorobenzenes for their palladium-catalyzed direct C-2 arylation was explored. With electron-withdrawing substituents, the reaction proceeds nicely using 2-4 mol% of an air-stable palladium complex and potassium pivalate/dimethylacetamide (PivOK/DMA) as catalytic system; and in general, a very regioselective arylation at C-2 was observed Moreover, a variety of substituents on the aryl bromide coupling partner, such as benzoyl, formyl, nitro, nitrile, chloro and Me, and also heteroaryl bromides were tolerated.

Advanced Synthesis & Catalysis published new progress about Aryl bromides Role: RCT (Reactant), RACT (Reactant or Reagent). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Recommanded Product: 1-Chloro-3,5-difluorobenzene.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Franchini, Davide; Dapiaggi, Federico; Pieraccini, Stefano; Forni, Alessandra; Sironi, Maurizio published the artcile< Halogen bonding in the framework of classical force fields: The case of chlorine>, Recommanded Product: 1-Chloro-3,5-difluorobenzene, the main research area is aryl chloride alanine halogen bonding Van der Waals force.

Halogen bonding is nowadays a consolidated tool in chem. Only recently, the importance of halogen bonding has been demonstrated also in biol. systems, owing to the presence of halogens in drugs. This interaction is due to the anisotropy of the electron d. around the halogen that leads to the formation of the ‘σ-hole’, which is responsible for the interaction with a nucleophile site. Unfortunately, classical force fields used in the study of ligand-receptor systems are not able to describe the ‘σ-hole’. Here, we propose a pseudo-atom based methodol. able to correctly describe halogen bonding involving chlorine using classical force field.

Chemical Physics Letters published new progress about Aryl chlorides Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), PROC (Process). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Recommanded Product: 1-Chloro-3,5-difluorobenzene.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

El Hage, Krystel; Piquemal, Jean-Philip; Hobaika, Zeina; Maroun, Richard G.; Gresh, Nohad published the artcile< Approaching the double-faceted nature of the CX bond in halobenzenes with a bifunctional probe>, Product Details of C6H3ClF2, the main research area is halobenzene carbon halogen bond.

In halobenzenes, the CX bond (X = Cl, Br) is doubly faceted, electron-deficient along the CX direction, and electron-rich on its flanks. We have recently shown that both features could be enhanced by appropriate electron-withdrawing and electron-donating groups, resp. In this letter we further highlight this dual character by approaching a bifunctional probe, N-methylformamide, to both regions in representative substituted halobenzenes. We report the results of interaction energy computations, ELF, and NCI analyses. These methods used in conjunction show the responsiveness of the CX bond to both kinds of substitutions, enabling significant interaction energy gains with respect to the parent compound

Chemical Physics Letters published new progress about Aryl bromides Role: PEP (Physical, Engineering or Chemical Process), PRP (Properties), PROC (Process). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Product Details of C6H3ClF2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Abraham, Raymond J.; Cooper, M. Ashley published the artcile< A re-investigation of 4JFF and 5JFF nuclear spin-spin couplings in substituted benzenes, a novel conformational tool>, Quality Control of 1435-43-4, the main research area is benzene nuclear spin coupling B3LYP.

A theor. anal. of the 4JFF and 5JFF couplings in fluorobenzenes separates the σ and π components of the substituent coefficients The π bond mechanism is dominant but the σ bond mechanism must be included to give accurate values of the couplings. For monosubstituted difluorobenzenes the 4JFF and 5JFF couplings can be predicted from the calculated π densities by linear equations. The use of additive substituent effects allows the prediction of the meta4JFF couplings for multisubstituted compounds The π dependence of the 4JFF coupling in 2,6-difluorobenzenes provides a novel and simple method of determining the torsional angle of the C1 substituent and the benzene ring for non-sym. functional groups (acetyl, carboxymethyl, dimethylamino, amide, nitro etc.). This could be used to determine the geometries of such mols. in biol. systems. The π dependence of the 4JFF coupling is also of importance in the charged species of 2,6-difluoroanilinium (4JFF 2.1 Hz) and 2,6-difluoro-N,N,N-trimethylanilinium (4JFF 0.0 Hz) due to the very different π electron densities.

Physical Chemistry Chemical Physics published new progress about Bond angle, torsional. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Quality Control of 1435-43-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Kong, Xianqiang; Zhang, Huizi; Xiao, Yunqing; Cao, Changsheng; Shi, Yanhui; Pang, Guangsheng published the artcile< Effective, transition metal free and selective C-F activation under mild conditions>, HPLC of Formula: 1435-43-4, the main research area is aryl fluoride aniline amination; fluorophenylaniline preparation regioselective.

A simple and effective aromatic nucleophilic monosubstitution reaction for the synthesis of aromatic amines via selective C-F bond cleavage of various fluoroarenes (mono-, di-, tri-, tetra-, penta- and perfluorobenzene) with primary and secondary aromatic amines under transition metal free conditions was demonstrated. The reaction conditions were investigated thoroughly for a wide range of fluoroarene substrates bearing different numbers of fluorine atoms, and the results showed that the solvent and reaction temperature were very crucial for the successful substitution reactions. The established methods enabled the formation of nonfluorinated and partially fluorinated aromatic amines in good to excellent yields. Several functional groups were tolerated under the optimized conditions.

RSC Advances published new progress about Amination, regioselective. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, HPLC of Formula: 1435-43-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Kowalczyk, Bruce A. published the artcile< Synthesis of (dihalophenyl)acetic acids using aromatic nucleophilic substitution strategy>, COA of Formula: C6H3ClF2, the main research area is halophenylacetate preparation; acetate dihalophenyl preparation; fluorophenylacetate preparation; fluorohalobenzene cyanoacetate aromatic nucleophilic substitution.

A simple synthetic strategy to (dihalophenyl)acetates and specifically (3,5-difluorophenyl)acetate an important pharmaceutical intermediate was developed. The aromatic nucleophilic substitution of dihalofluorobenzenes using the anion of cyanoacetate yielded (dihalophenyl)cyanoacetates. Basic decarboxylation of the latter produced targeted (dihalophenyl)acetates.

Synthesis published new progress about Aryl fluorides Role: RCT (Reactant), SPN (Synthetic Preparation), RACT (Reactant or Reagent), PREP (Preparation). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, COA of Formula: C6H3ClF2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Guerrand, Helene D. S.; Marciasini, Ludovic D.; Jousseaume, Melissa; Vaultier, Michel; Pucheault, Mathieu published the artcile< Borylation of Unactivated Aryl Chlorides under Mild Conditions by Using Diisopropylaminoborane as a Borylating Reagent>, HPLC of Formula: 1435-43-4, the main research area is borylation unactivated aryl chloride diisopropylamino borane borylating reagent; palladium catalyzed coupling aryl chloride diisopropylaminoborane; boron carbon bond formation; pinacol aryl boronate preparation; aromatics; boron; halogens; homogeneous catalysis; palladium.

The synthesis of arylboronic ester derivatives from aryl chlorides by using aryl(amino)boranes is described. Palladium-catalyzed coupling between aryl chlorides and diisopropylaminoborane leads to the formation of a C-B bond under mild conditions. A wide range of functional groups are tolerated, making this method particularly useful for the borylation of functionalized aromatics

Chemistry – A European Journal published new progress about Aryl chlorides Role: RCT (Reactant), RACT (Reactant or Reagent) (unactivated). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, HPLC of Formula: 1435-43-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Christopher, John A.; Aves, Sarah J.; Brown, Jason; Errey, James C.; Klair, Suki S.; Langmead, Christopher J.; Mace, Oliver J.; Mould, Richard; Patel, Jayesh C.; Tehan, Benjamin G.; Zhukov, Andrei; Marshall, Fiona H.; Congreve, Miles published the artcile< Discovery of HTL6641, a dual orexin receptor antagonist with differentiated pharmacodynamic properties>, Recommanded Product: 1-Chloro-3,5-difluorobenzene, the main research area is suvorexant HTL6641 neuroprotectant pharmacokinetics insomnia.

A novel series of potent, selective, and orally efficacious dual antagonists of the orexin receptors has been investigated, resulting in the identification of lead compound 27 (HTL6641). Comprehensive data for 27 are presented, including in vivo PK parameters, confirmation of receptor occupancy through ex vivo binding and efficacy in a rat sleep model. A key feature of the series is a short dissociation half-life, measured by surface plasmon resonance (SPR) using stabilized receptors, and confirmed by radioligand-binding experiments Based on a consideration of the requirements for a potential treatment for insomnia, compound 27 was identified as having the best balance of properties from the chem. series.

MedChemComm published new progress about Insomnia. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Recommanded Product: 1-Chloro-3,5-difluorobenzene.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Mohraz, Manijeh; Maier, John Paul; Heilbronner, Edgar; Bieri, Gerhard; Shiley, Richard H. published the artcile< Helium(He Iα) and helium(He IIα) photoelectron spectra of fluorinated chloro- and bromobenzenes>, Product Details of C6H3ClF2, the main research area is UV photoemission fluorinated chlorobenzene bromobenzene; benzene halo UV photoemission.

The title spectra are presented for >50 compounds The accuracy of the ionization energies is ±0.02 eV if 2 decimal places are given, ±0.05 eV if the 2nd decimal is given as a subscript, and ±0.1 eV otherwise. Both He(Iα) and He(IIα) photoelectron spectra are presented, to show the dependence of the band intensities on photon energy, which has been used to support the assignments. The majority of the ionization energies given refer to the position Imj of the band maximum, with the exception of those which correspond to the onset of the 1st band and are thus greater than or equal to the true adiabatic ionization energy I1a of this band. The assignments proposed are based on correlation of the data. To aid the assignment, STO-3G ab initio calculations were carried out for a representative set of compounds

Journal of Electron Spectroscopy and Related Phenomena published new progress about UV photoemission. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Product Details of C6H3ClF2.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics

Kolar, Michal; Hostas, Jiri; Hobza, Pavel published the artcile< The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole>, Electric Literature of 1435-43-4, the main research area is halogen bond strength directionality sigma hole magnitude size effect.

The σ-holes of halogen atoms on various aromatic scaffolds were described in terms of their size and magnitude. The electrostatic potential maps at the CAM-B3LYP-D3(bj)/def2-QZVP level were calculated and the σ-holes of >100 aromatic analogs were thoroughly analyzed to relate the σ-holes to the binding preferences of the halogenated compounds Both the size and magnitude of the σ-hole increase when passing from chlorinated to iodinated analogs. Also, the σ-hole properties were studied upon chem. substitution of the aromatic ring as well as in the aromatic ring. Further, the angular variations of the interactions were studied on a selected set of halogenbenzene complexes with argon and hydrogen fluoride (HF). To analyze interaction energy components, DFT-SAPT angular scans were performed. The interaction energies of bromobenzene complexes were evaluated at the CCSD(T)/complete basis set level providing the benchmark energetic data. The strength of the halogen bond between halogenbenzenes and Ar atoms and HF mols. increases while its directionality decreases when passing from chlorine to iodine. The decrease of the directionality of the halogen bond is larger for a HF-containing complex and is caused by electrostatic and exchange-repulsion energies. These findings are especially valuable for protein-halogenated ligand-binding studies, applied in the realm of rational drug development and lead optimization.

Physical Chemistry Chemical Physics published new progress about Aryl halides Role: PRP (Properties). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Electric Literature of 1435-43-4.

Referemce:
Chloride – Wikipedia,
Chlorides – an overview | ScienceDirect Topics