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4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile, also known as (Cyanophenyl)boronic Acid Pinacol Ester, is a light yellow to orange or light tan crystalline powder. It is a chemical compound with a unique structure that has various applications in different industries.

171364-82-2

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171364-82-2 Usage

Uses

Used in Pharmaceutical Industry:
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is used as an intermediate compound for the synthesis of various pharmaceuticals. Its unique structure allows for the preparation of arylparacyclophanes via Suzuki aryl cross-coupling of bromoparacyclophane with arylboronic acid and arylboronates.
Used in Chemical Synthesis:
In the field of chemical synthesis, 4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is used as a key building block for the preparation of tyrosine-modified analogs of α4β7 integrin inhibitor biotin-R8ERY. This application highlights its importance in the development of novel bioactive compounds with potential therapeutic applications.
Used in Research and Development:
4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is also utilized in research and development for the synthesis of various organic compounds and materials. Its unique structure and reactivity make it a valuable tool for chemists working on the design and synthesis of new molecules with specific properties and functions.

Synthesis Reference(s)

The Journal of Organic Chemistry, 60, p. 7508, 1995 DOI: 10.1021/jo00128a024

Check Digit Verification of cas no

The CAS Registry Mumber 171364-82-2 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 1,7,1,3,6 and 4 respectively; the second part has 2 digits, 8 and 2 respectively.
Calculate Digit Verification of CAS Registry Number 171364-82:
(8*1)+(7*7)+(6*1)+(5*3)+(4*6)+(3*4)+(2*8)+(1*2)=132
132 % 10 = 2
So 171364-82-2 is a valid CAS Registry Number.
InChI:InChI=1/C13H16BNO2/c1-12(2)13(3,4)17-14(16-12)11-7-5-10(9-15)6-8-11/h5-8H,1-4H3

171364-82-2 Well-known Company Product Price

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  • TCI America

  • (T3350)  4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile  >98.0%(GC)(T)

  • 171364-82-2

  • 1g

  • 690.00CNY

  • Detail
  • TCI America

  • (T3350)  4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile  >98.0%(GC)(T)

  • 171364-82-2

  • 5g

  • 2,390.00CNY

  • Detail
  • Alfa Aesar

  • (H28208)  4-Cyanobenzeneboronic acid pinacol ester, 97%   

  • 171364-82-2

  • 1g

  • 702.0CNY

  • Detail
  • Alfa Aesar

  • (H28208)  4-Cyanobenzeneboronic acid pinacol ester, 97%   

  • 171364-82-2

  • 5g

  • 1964.0CNY

  • Detail
  • Aldrich

  • (527556)  4-Cyanophenylboronicacidpinacolester  97%

  • 171364-82-2

  • 527556-1G

  • 642.33CNY

  • Detail
  • Aldrich

  • (527556)  4-Cyanophenylboronicacidpinacolester  97%

  • 171364-82-2

  • 527556-5G

  • 2,564.64CNY

  • Detail

171364-82-2SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 10, 2017

Revision Date: Aug 10, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE

1.2 Other means of identification

Product number -
Other names 4-Cyanobenzeneboronic acid,pinacol ester

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:171364-82-2 SDS

171364-82-2Relevant academic research and scientific papers

Two Symmetrically Bis-substituted Pyrene Derivatives: Synthesis, Photoluminescence, and Electroluminescence

Gong, Xiaojie,Xie, Xiang,Chen, Naiwu,Zheng, Chaoyue,Zhu, Jie,Chen, Runfeng,Huang, Wei,Gao, Deqing

, p. 967 - 973 (2015)

Two kinds of cyanophenyl terminated pyrene derivatives for organic light-emitting diodes were synthesized and characterized by UV/Vis, fluorescence (FL), 1H NMR, MALDI-TOF, CV and TGA. Both compounds exhibited blue photoluminescence and high fluorescent quantum yield of 85% and 75% in solutions. Due to the presence of acetylene spacer, the compound distinguishes itself by high coplanarity, high thermal stability, little Stokes' shift and clear excimer formation in the solid state from the acetylene-free compound. In order to suppress the molecular aggregation, the electroluminescent properties were studied by doing the materials in PVK. The result proved that energy transfer happened from the host PVK to the materials. Two kinds of cyanophenyl terminated pyrene derivatives for OLEDs were synthesized and characterized. Both compounds exhibited blue photoluminescence and high fluorescent quantum yield of 85% and 75% in solutions. The result proved that energy transfer happened from the host PVK to the materials.

Unreactive C-N Bond Activation of Anilines via Photoinduced Aerobic Borylation

Ji, Shuohan,Qin, Shengxiang,Yin, Chunyu,Luo, Lu,Zhang, Hua

supporting information, p. 64 - 68 (2021/12/27)

Unreactive C-N bond activation of anilines was achieved by photoinduced aerobic borylation. A diverse range of tertiary and secondary anilines were converted to aryl boronate esters in moderate to good yields with wide functional group tolerance under simple and ambient photochemical conditions. This transformation achieved the direct and facile C-N bond activation of unreactive anilines, providing a convenient and practical route transforming widely available anilines into useful aryl boronate esters.

Palladium-catalyzed borylation of aryl bromides and chlorides using phosphatrioxa-adamantane ligands

Lamola, Jairus L.,Moshapo, Paseka T.,Holzapfel, Cedric W.,Christopher Maumela, Munaka

supporting information, (2021/12/13)

Catalysts based on the combination of Pd(OAc)2 and the electron-deficient phosphatrioxa-adamantane ligands are described for borylation of aryl bromides and chlorides. Catalytic evaluation of a small library of phosphatrioxa-adamantane ligands provided some insights on the preferred ligand steric profile for borylation reactions. The corresponding aryl boronate esters were accessed under mild conditions (25–70 °C) and isolated in high yields (up to 96%).

A “universal” catalyst for aerobic oxidations to synthesize (hetero)aromatic aldehydes, ketones, esters, acids, nitriles, and amides

Bartling, Stephan,Beller, Matthias,Chandrashekhar, Vishwas G.,Jagadeesh, Rajenahally V.,Rabeah, Jabor,Rockstroh, Nils,Senthamarai, Thirusangumurugan

supporting information, p. 508 - 531 (2022/02/11)

Functionalized (hetero)aromatic compounds are indispensable chemicals widely used in basic and applied sciences. Among these, especially aromatic aldehydes, ketones, carboxylic acids, esters, nitriles, and amides represent valuable fine and bulk chemicals, which are used in chemical, pharmaceutical, agrochemical, and material industries. For their synthesis, catalytic aerobic oxidation of alcohols constitutes a green, sustainable, and cost-effective process, which should ideally make use of active and selective 3D metals. Here, we report the preparation of graphitic layers encapsulated in Co-nanoparticles by pyrolysis of cobalt-piperazine-tartaric acid complex on carbon as a most general oxidation catalyst. This unique material allows for the synthesis of simple, functionalized, and structurally diverse (hetero)aromatic aldehydes, ketones, carboxylic acids, esters, nitriles, and amides from alcohols in excellent yields in the presence of air.

Nickel-Catalyzed Reversible Functional Group Metathesis between Aryl Nitriles and Aryl Thioethers

Delcaillau, Tristan,Boehm, Philip,Morandi, Bill

supporting information, p. 3723 - 3728 (2021/04/07)

We describe a new functional group metathesis between aryl nitriles and aryl thioethers. The catalytic system nickel/dcype is essential to achieve this fully reversible transformation in good to excellent yields. Furthermore, the cyanide- and thiol-free reaction shows high functional group tolerance and great efficiency for the late-stage derivatization of commercial molecules. Finally, synthetic applications demonstrate its versatility and utility in multistep synthesis.

Unveiling Extreme Photoreduction Potentials of Donor-Acceptor Cyanoarenes to Access Aryl Radicals from Aryl Chlorides

Cao, Jilei,Tang, Xinxin,Toh, Ren Wei,Wang, Han,Wu, Jie,Wu, Xiangyang,Xu, Jinhui,Yang, Xiaona,Yeow, Edwin K. L.,Zhou, Rong

supporting information, p. 13266 - 13273 (2021/09/07)

Since the seminal work of Zhang in 2016, donor-acceptor cyanoarene-based fluorophores, such as 1,2,3,5-tetrakis(carbazol-9-yl)-4,6-dicyanobenzene (4CzIPN), have been widely applied in photoredox catalysis and used as excellent metal-free alternatives to noble metal Ir- and Ru-based photocatalysts. However, all the reported photoredox reactions involving this chromophore family are based on harnessing the energy from a single visible light photon, with a limited range of redox potentials from -1.92 to +1.79 V vs SCE. Here, we document the unprecedented discovery that this family of fluorophores can undergo consecutive photoinduced electron transfer (ConPET) to achieve very high reduction potentials. One of the newly synthesized catalysts, 2,4,5-tri(9H-carbazol-9-yl)-6-(ethyl(phenyl)amino)isophthalonitrile (3CzEPAIPN), possesses a long-lived (12.95 ns) excited radical anion form, 3CzEPAIPN?-*, which can be used to activate reductively recalcitrant aryl chlorides (Ered ≈ -1.9 to -2.9 V vs SCE) under mild conditions. The resultant aryl radicals can be engaged in synthetically valuable aromatic C-B, C-P, and C-C bond formation to furnish arylboronates, arylphosphonium salts, arylphosphonates, and spirocyclic cyclohexadienes.

Nickel-Catalyzed Cyanation of Aryl Thioethers

Delcaillau, Tristan,Woenckhaus-Alvarez, Adrian,Morandi, Bill

supporting information, p. 7018 - 7022 (2021/09/13)

A nickel-catalyzed cyanation of aryl thioethers using Zn(CN)2 as a cyanide source has been developed to access functionalized aryl nitriles. The ligand dcype (1,2-bis(dicyclohexylphosphino)ethane) in combination with the base KOAc (potassium acetate) is essential for achieving this transformation efficiently. This reaction involves both a C-S bond activation and a C-C bond formation. The scalability, low catalyst and reagents loadings, and high functional group tolerance have enabled both late-stage derivatization and polymer recycling, demonstrating the reaction's utility across organic chemistry.

Visible-Light-Promoted Metal-Free Synthesis of (Hetero)Aromatic Nitriles from C(sp3)?H Bonds**

Murugesan, Kathiravan,Donabauer, Karsten,K?nig, Burkhard

supporting information, p. 2439 - 2445 (2020/12/07)

The metal-free activation of C(sp3)?H bonds to value-added products is of paramount importance in organic synthesis. We report the use of the commercially available organic dye 2,4,6-triphenylpyrylium tetrafluoroborate (TPP) for the conversion of methylarenes to the corresponding aryl nitriles via a photocatalytic process. Applying this methodology, a variety of cyanobenzenes have been synthesized in good to excellent yield under metal- and cyanide-free conditions. We demonstrate the scope of the method with over 50 examples including late-stage functionalization of drug molecules (celecoxib) and complex structures such as l-menthol, amino acids, and cholesterol derivatives. Furthermore, the presented synthetic protocol is applicable for gram-scale reactions. In addition to methylarenes, selected examples for the cyanation of aldehydes, alcohols and oximes are demonstrated as well. Detailed mechanistic investigations have been carried out using time-resolved luminescence quenching studies, control experiments, and NMR spectroscopy as well as kinetic studies, all supporting the proposed catalytic cycle.

Improvement in the Palladium-Catalyzed Miyaura Borylation Reaction by Optimization of the Base: Scope and Mechanistic Study

Barroso, Santiago,Joksch, Markus,Puylaert, Pim,Tin, Sergey,Bell, Stephen J.,Donnellan, Luke,Duguid, Stewart,Muir, Colin,Zhao, Peichao,Farina, Vittorio,Tran, Duc N.,De Vries, Johannes G.

supporting information, p. 103 - 109 (2020/12/22)

Aryl boronic acids and esters are important building blocks in API synthesis. The palladium-catalyzed Suzuki-Miyaura borylation is the most common method for their preparation. This paper describes an improvement of the current reaction conditions. By using lipophilic bases such as potassium 2-ethyl hexanoate, the borylation reaction could be achieved at 35 °C in less than 2 h with very low palladium loading (0.5 mol %). A preliminary mechanistic study shows a hitherto unrecognized inhibitory effect by the carboxylate anion on the catalytic cycle, whereas 2-ethyl hexanoate minimizes this inhibitory effect. This improved methodology enables borylation of a wide range of substrates under mild conditions.

Photo-induced thiolate catalytic activation of inert Caryl-hetero bonds for radical borylation

K?nig, Burkhard,Wang, Hua,Wang, Shun

supporting information, p. 1653 - 1665 (2021/06/17)

Substantial effort is currently being devoted to obtaining photoredox catalysts with high redox power. Yet, it remains challenging to apply the currently established methods to the activation of bonds with high bond dissociation energy and to substrates with high reduction potentials. Herein, we introduce a novel photocatalytic strategy for the activation of inert substituted arenes for aryl borylation by using thiolate as a catalyst. This catalytic system exhibits strong reducing ability and engages non-activated Caryl–F, Caryl–X, Caryl–O, Caryl–N, and Caryl–S bonds in productive radical borylation reactions, thus expanding the available aryl radical precursor scope. Despite its high reducing power, the method has a broad substrate scope and good functional-group tolerance. Spectroscopic investigations and control experiments suggest the formation of a charge-transfer complex as the key step to activate the substrates.

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