Category: 1435-43-4

Budiman, Yudha P.; Lorenzen, Sabine; Liu, Zhiqiang; Radius, Udo; Marder, Todd B. published the artcile< Base-Free Pd-Catalyzed C-Cl Borylation of Fluorinated Aryl Chlorides>, Quality Control of 1435-43-4, the main research area is palladium catalyzed carbon chloride bond activation borylation fluoroaryl chloride; fluoroaryl borane preparation; boronate ester; borylation; cross-coupling; fluoroarene; palladium-catalyzed.

Catalytic C-X borylation of aryl halides containing two ortho-fluorines is challenging, as most previous methods require stoichiometric amounts of base and the polyfluorinated aryl boronates suffer from protodeboronation, which is accelerated by ortho-F substituents. Herein, the authors report that a combination of Pd(dba)2 (dba = dibenzylideneacetone) with SPhos (2-dicyclohexylphosphino-2′,6′-dimethoxybiphenyl) as a ligand is efficient to catalyze the C-Cl borylation of aryl chlorides containing two ortho-F substituents. This method, conducted under base-free conditions, is compatible with the resulting di-ortho-fluorinated aryl boronate products which are sensitive to base.

Chemistry – A European Journal published new progress about Aryl chlorides Role: RCT (Reactant), RACT (Reactant or Reagent) (fluorinated). 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

Sawodny, Wolfgang; Niedenzu, Kurt; Hynes, John B.; Dawson, John W. published the artcile< Vibrational spectra of trihalo-s-triazines C3F3-nClnN3>, Application In Synthesis of 1435-43-4, the main research area is TRIAZINES VIBRATIONAL SPECTRA; HALOTRIAZINES VIBRATIONAL SPECTRA; TRIHALOTRIAZINES VIBRATIONAL SPECTRA.

The ir and Raman spectra of 2-fluoro-4,6-dichloro-s-triazine and 2,4-difluoro-6-chloro-s-triazine were recorded and an assignment of the normal vibrations in the series C3Cl3-nFnN3 is proposed. The ir spectra of the series C3Br3-nFnN3 are evaluated in somewhat less detail. 24 references.

Spectrochimica Acta, Part A: Molecular and Biomolecular Spectroscopy published new progress about 1435-43-4. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Application In Synthesis of 1435-43-4.

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

Riley, Kevin E.; Murray, Jane S.; Fanfrlik, Jindrich; Rezac, Jan; Sola, Ricardo J.; Concha, Monica C.; Ramos, Felix M.; Politzer, Peter published the artcile< Halogen bond tunability II: the varying roles of electrostatic and dispersion contributions to attraction in halogen bonds>, Reference of 1435-43-4, the main research area is halogen bond tunability electrostatic dispersion contribution attraction.

In a previous study we investigated the effects of aromatic fluorine substitution on the strengths of the halogen bonds in halobenzene…acetone complexes (halo = chloro, bromo, and iodo). In this work, we have examined the origins of these halogen bonds (excluding the iodo systems), more specifically, the relative contributions of electrostatic and dispersion forces in these interactions and how these contributions change when halogen σ-holes are modified. These studies have been carried out using d. functional symmetry adapted perturbation theory (DFT-SAPT) and through analyses of intermol. correlation energies and mol. electrostatic potentials. It is found that electrostatic and dispersion contributions to attraction in halogen bonds vary from complex to complex, but are generally quite similar in magnitude. Not surprisingly, increasing the size and pos. nature of a halogen’s σ-hole dramatically enhances the strength of the electrostatic component of the halogen bonding interaction. Not so obviously, halogens with larger, more pos. σ-holes tend to exhibit weaker dispersion interactions, which is attributable to the lower local polarizabilities of the larger σ-holes.

Journal of Molecular Modeling published new progress about Correlation energy. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Reference of 1435-43-4.

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

Molander, Gary A.; Trice, Sarah L. J.; Tschaen, Brittany published the artcile< A modified procedure for the palladium catalyzed borylation/Suzuki-Miyaura cross-coupling of aryl and heteroaryl halides utilizing bis-boronic acid>, HPLC of Formula: 1435-43-4, the main research area is heterocycle aryl compound preparation; aryl halide heteroaryl halide Suzuki Miyaura cross coupling; bisboronic acid; Borylation; Cross-Coupling; Tetrahydroxydiboron; bis-Boronic Acid.

A modified Pd-catalyzed method of forming aryl- and heteroarylboron species and a two-step, one-pot borylation/Suzuki-Miyaura cross coupling using the atom economical tetrahydroxydiboron (bis-boronic acid, BBA) is reported. By using ethylene glycol as an additive, the new method results in increased yields, lower BBA loading, faster reaction times, and a broader reaction scope, including previously problematic substrates such as heterocycles e. g., I.

Tetrahedron published new progress about Aromatic compounds 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, HPLC of Formula: 1435-43-4.

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

Brinck, Tore; Carlqvist, Peter; Stenlid, Joakim H. published the artcile< Local Electron Attachment Energy and Its Use for Predicting Nucleophilic Reactions and Halogen Bonding>, Name: 1-Chloro-3,5-difluorobenzene, the main research area is electron attachment prediction nucleophilic reaction halogen bond B3LYP MP2.

A new local property, the local electron attachment energy [E(r)], is introduced and is demonstrated to be a useful guide to predict intermol. interactions and chem. reactivity. The E(r) is analogous to the average local ionization energy, but indicates susceptibility toward interactions with nucleophiles rather than electrophiles. The functional form E(r) is motivated based on Janak’s theorem and the piecewise linear energy dependence of electron addition to at. and mol. systems. Within the generalized Kohn-Sham method (GKS-DFT), only the virtual orbitals with neg. eigenvalues contribute to E(r). In the present study E(r) has been computed from orbitals obtained from GKS-DFT computations with a hybrid exchange-correlation functional. It is shown that E(r) computed on a mol. isodensity surface, ES(r), reflects the regioselectivity and relative reactivity for nucleophilic aromatic substitution, nucleophilic addition to activated double bonds, and formation of halogen bonds. Good to excellent correlations between exptl. or theor. measures of interaction strengths and min. in ES(r) (ES,min) are demonstrated.

Journal of Physical Chemistry A published new progress about Bond activation. 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Name: 1-Chloro-3,5-difluorobenzene.

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

Kuehn, Laura; Huang, Mingming; Radius, Udo; Marder, Todd B. published the artcile< Copper-catalysed borylation of aryl chlorides>, Computed Properties of 1435-43-4, the main research area is catalytic borylation aryl chloride preparation arylboronic acid copper NHC; copper NHC catalyst borylation aryl chloride pinacoldiboronate.

We report herein the first Cu-catalyzed borylation of a wide range of aryl chlorides with different electronic and steric properties using a readily prepared NHC-stabilized Cu catalyst and KOtBu as the base with B2pin2 (pin = pinacolato) as the boron reagent. The aryl chlorides are converted into their corresponding arylboronic esters in good yields. The new procedure shows broad functional group tolerance, and B2neop2 (neop = neopentyl glycolato) can also be applied as the boron reagent.

Organic & Biomolecular Chemistry published new progress about Aryl chlorides Role: RCT (Reactant), RACT (Reactant or Reagent). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Computed Properties of 1435-43-4.

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

Robbins, Daniel W.; Hartwig, John F. published the artcile< A C-H Borylation Approach to Suzuki-Miyaura Coupling of Typically Unstable 2-Heteroaryl and Polyfluorophenyl Boronates>, Recommanded Product: 1-Chloro-3,5-difluorobenzene, the main research area is borylation Suzuki Miyaura coupling iridium palladium catalyst; heteroaryl polyfluorophenyl boronate preparation Suzuki Miyaura coupling.

A method for the synthesis of biaryls and heterobiaryls from arenes and haloarenes without the intermediacy of unstable boronic acids is described. Pinacol boronate esters that are analogous to unstable boronic acids are formed in high yield by iridium-catalyzed C-H borylation of heteroarenes and fluoroarenes. These boronates are stable in the solid state or in solution and can be generated and used in situ. They couple with aryl halides in the presence of simple palladium catalysts, providing a convenient route to biaryl and heteroaryl products that have been challenging to prepare via boronic acids.

Organic Letters published new progress about Aromatic hydrocarbons 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, Recommanded Product: 1-Chloro-3,5-difluorobenzene.

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

Zinser, Caroline M.; Warren, Katie G.; Meadows, Rebecca E.; Nahra, Fady; Al-Majid, Abdullah M.; Barakat, Assem; Islam, Mohammad S.; Nolan, Steven P.; Cazin, Catherine S. J. published the artcile< Towards environmentally friendlier Suzuki-Miyaura reactions with precursors of Pd-NHC (NHC = N-heterocyclic carbene) complexes>, Synthetic Route of 1435-43-4, the main research area is palladium NHC complex preparation catalyst green Suzuki Miyaura; green Suzuki Miyaura aryl halide boronic palladium NHC catalyst.

The preparation of [NHC·H][Pd(η3-R-allyl)Cl2] complexes is disclosed and represents a facile, atom-economical, environmentally friendly and rapid synthesis. These palladates are immediate synthetic precursors to the well-known [Pd(NHC)(η3-R-allyl)Cl] complexes. Their activation leading to catalytically relevant species has been studied in the Suzuki-Miyaura reaction. The need for an activation step prior to the catalysis was examined The reaction scope showcases its ease and breadth in terms of functional group tolerance. Electron-donating and electron-withdrawing aryl chlorides and bromides were coupled effectively as well as heteroatom-containing and sterically hindered aryl halides. The catalytic reaction was conducted in ethanol with a weak and inexpensive inorganic base.

Green Chemistry 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, Synthetic Route of 1435-43-4.

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

Zheng, Bing; Li, Minyan; Gao, Gui; He, Yuying; Walsh, Patrick J. published the artcile< Palladium-Catalyzed α-Arylation of Methyl Sulfonamides with Aryl Chlorides>, Quality Control of 1435-43-4, the main research area is aryl sulfonamide preparation; methyl sulfonamide aryl chloride palladium catalyst monoarylation; Palladium-catalyzed; aryl chloride; arylation; sulfonamide; sumatriptan.

A palladium-catalyzed α-arylation of sulfonamides with aryl chlorides was presented. A Buchwald-type pre-catalyst formed with Kwong’s indole-based ligand enabled this transformation to be compatible with a large variety of Me sulfonamides and aryl chlorides in good to excellent yields. Importantly, under the optimized reaction conditions, only monoarylated products were observed This method was applied to the efficient synthesis of sumatriptan, which wass used to treat migraines.

Advanced Synthesis & Catalysis published new progress about Aryl chlorides Role: RCT (Reactant), RACT (Reactant or Reagent). 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

Watanabe, Toshio; Wang, Zun-Yao; Takahashi, Ohgi; Morihashi, Kenji; Kikuchi, Osamu published the artcile< Calculation of systematic set of bond dissociation enthalpies of polyhalogenated benzenes>, Application In Synthesis of 1435-43-4, the main research area is systematic bond dissociation enthalpy polyhalogenated benzene.

The bond dissociation enthalpies (BDEs) of polyhalogenated benzenes were calculated by using the G2M(CC), B3LYP/6-311G(2df,p), and B3LYP/6-311G(d,p) methods. The BDEs of C-H and C-X (X = F, Cl, and Br) calculated by these three methods well reproduced the exptl. BDEs, within 1.2, 2.3, and 4.5 kcal/mol, resp. The anal. of the basis set dependence of the BDEs showed that the BDEs calculated by the B3LYP/6-311G(d,p) method are sufficient for the quant. discussion. An accurate and systematic set of the BDEs of polyhalogenated benzenes was thus obtained by B3LYP/6-311G(d,p) calculations The substitution effects on the BDEs of polyhalogenated benzenes were analyzed by using a linear scheme with and without the correction terms for steric effect. The resulting regression equation for the C-F BDEs well reproduced the calculated C-F BDEs even without the correction term for steric effect, but the regression equations for the C-Cl and C-Br BDEs needs the correction term for steric effect.

Journal of Molecular Structure: THEOCHEM published new progress about Ab initio methods (G2M(RCC)). 1435-43-4 belongs to class chlorides-buliding-blocks, and the molecular formula is C6H3ClF2, Application In Synthesis of 1435-43-4.

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