4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzonitrile

Base Information

• Chemical Name: 4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzonitrile
• CAS No.: 863868-29-5
• Molecular Formula: C₁₃H₁₅BFNO₂
• Molecular Weight: 247.077
• European Community (EC) Number: 835-506-8
• DSSTox Substance ID: DTXSID10699287
• Nikkaji Number: J2.213.449C
• Wikidata: Q82630157
• Mol file: 863868-29-5.mol

Synonyms:863868-29-5;4-FLUORO-3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE;5-Cyano-2-fluorophenylboronic acid, pinacol ester;MFCD07437899;5-CYANO-2-FLUOROPHENYLBORONIC ACID PINACOL ESTER;SCHEMBL15549421;DTXSID10699287;TQP1170;AKOS027425856;Benzonitrile, 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-;MB04653;PS-16099;SY270851;CS-0174921;E90068;EN300-12595852;Z2049750584;3-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolane-2-yl)-4-fluorobenzonitrile;4-fluoro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)benzonitrile;4-FLUORO-3-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE

Chemical Property of 4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzonitrile

Chemical Property:

• Boiling Point: 344.8±32.0 °C(Predicted)
• PSA: 42.25000
• Density: 1.12±0.1 g/cm3(Predicted)
• LogP: 1.99658
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 247.1179870
• Heavy Atom Count: 18
• Complexity: 360

Purity/Quality:

99%,98%, ^*data from raw suppliers

4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile 95% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)C#N)F

Technology Process of 4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-YL)benzonitrile

There total 3 articles about 4-Fluoro-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: 64.0%

bis(pinacol)diborane (73183-34-3) + 3-bromo-4-fluorobenzonitrile (79630-23-2) → 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (863868-29-5)

Guidance literature:

With tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; potassium acetate; XPhos; In toluene; at 110 ℃; for 16h; Inert atmosphere;

Reference yield: 57.0%

→ 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (863868-29-5)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In N,N-dimethyl-formamide; at 100 ℃; for 24h;

Reference yield:

4-fluorobenzonitrile (1194-02-1,143234-87-1) + 4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane (25015-63-8) → 4-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (863868-29-5) + 4-fluoro-2-(4,4,5,5-tetramethyl-[1,3,2] dioxaborolan-2-yl)-benzonitrile (463335-96-8)

Guidance literature:

With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 4,4'-di-tert-butyl-2,2'-bipyridine; In tetrahydrofuran; at 25 ℃; for 8h; Title compound not separated from byproducts;

DOI:10.1021/ja0428309

upstream raw materials:

4-fluorobenzonitrile

4,4,5,5-tetramethyl-[1,3,2]-dioxaboralane

bis(pinacol)diborane

3-bromo-4-fluorobenzonitrile

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