3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Base Information

• Chemical Name: 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• CAS No.: 214360-46-0
• Molecular Formula: C13H16BNO2
• Molecular Weight: 229.087
• Hs Code.: 29319090
• European Community (EC) Number: 625-255-0
• DSSTox Substance ID: DTXSID40375244
• Nikkaji Number: J1.258.811I
• Wikidata: Q82163773
• Mol file: 214360-46-0.mol

Synonyms:214360-46-0;3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;3-Cyanophenylboronic acid pinacol ester;3-Cyanophenylboronic acid, pinacol ester;3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;Benzonitrile, 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-;MFCD03789262;3-Cyanobenzeneboronic acid, pinacol ester;3-Cyanobenzeneboronic acid pinacol ester;(3-CYANOPHENYL)BORONIC ACID PINACOL ESTER;SCHEMBL760732;DTXSID40375244;FIGQEPXOSAFKTA-UHFFFAOYSA-N;AKOS015950762;AB16130;AM62755;AS-2730;CS-W003113;SY023527;FT-0643970;3-Cyanophenylboronic acid pinacol ester, 97%;3-CYANPHENYLBORONIC ACID PINACOL ESTER;EN300-316750;A815358;J-014061;Z1336745079;2-(3-cyanophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane;5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)-benzonitrile;3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXOBOROLAN-2-YL)-BENZONITRILE;(3-cyanophenyl)-(2-hydroxy-1,1,2-trimethyl-propoxy)borinic acid

Chemical Property of 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

Chemical Property:

• Vapor Pressure: 8.28E-05mmHg at 25°C
• Melting Point: 78-82 °C(lit.)
• Refractive Index: 1.507
• Boiling Point: 341 °C at 760 mmHg
• Flash Point: 160 °C
• PSA: 42.25000
• Density: 1.06g/cm³
• LogP: 1.85748
• Storage Temp.: Keep in dark place,Sealed in dry,Room Temperature
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 229.1274089
• Heavy Atom Count: 17
• Complexity: 329

Purity/Quality:

98% ^*data from raw suppliers

3-Cyanophenylboronic acid pinacol ester ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=CC(=CC=C2)C#N
• Uses: 3-Cyanophenylboronic acid pinacol ester can be used as a reactant to synthesize: 3-Cyano aryl/ heteroaryl derivatives by forming a C?C bond via palladium-catalyzed Suzuki-Miyaura reaction. 3-(Phenylamino)benzonitrile by copper-catalyzed Chan-Evans-Lam amination reaction. 3-(Trifluoromethyl)benzonitrile using potassium (trifluoromethyl)trimethoxyborate.

Technology Process of 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

There total 25 articles about 3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 99.8%

m-cyanoaniline (2237-30-1) + bis(pinacol)diborane (73183-34-3) → 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (214360-46-0)

Guidance literature:

With tert.-butylnitrite; In acetonitrile; at 0 - 80 ℃; for 2h;

Reference yield: 97.0%

naphthalen-2-yl 4-methylbenzene-1-sulfonate (1235553-97-5) + bis(pinacol)diborane (73183-34-3) → 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (214360-46-0)

Guidance literature:

With potassium acetate; In tert-butyl alcohol; at 90 ℃; for 2h; Inert atmosphere;

DOI:10.1002/chem.201100361

Reference yield: 95.0%

2,3-dimethyl-2,3-butane diol (76-09-5) + 3-cyanobromobenzene (6952-59-6) → 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (214360-46-0)

Guidance literature:

With Trimethyl borate; ammonium chloride; In tetrahydrofuran; toluene; for 3h; Heating;

DOI:10.1002/(SICI)1522-2675(20000119)83:1<93::AID-HLCA93>3.0.CO;2-5

upstream raw materials:

2,3-dimethyl-2,3-butane diol

3-cyanobromobenzene

bis(pinacol)diborane

benzonitrile

Downstream raw materials:

methyl 3′-cyano-[1,1′-biphenyl]-4-carboxylate

ZnN₄C₂₀H₉(C₆H₃(C(CH₃)3)2)2C₆H₄CN

[5,15-bis(3-cyanophenyl)-10,20-bis[3,5-di(tert-butyl)phenyl]porphyrinato(2-)-κN(21),κN(22),κN(23),κN(24)]zinc(II)

μ-[15,15'-bis(3-cyanophenyl)-10,10',20,20'-tetrakis[3,5-di(tert-butyl)phenyl]-5,5'-biporphyrinato(4-)-κN(21),κN(22),κN(23),κN(24),κN(21'),κN(22'),κN(23'),.kappaN(24')]dizinc(II)

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