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

Base Information

• Chemical Name: 2-Hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• CAS No.: 775351-56-9
• Molecular Formula: C₁₃H₁₆BNO₃
• Molecular Weight: 245.086
• Hs Code.: 2934999090
• European Community (EC) Number: 800-805-4
• DSSTox Substance ID: DTXSID30467304
• Wikidata: Q72481956
• Mol file: 775351-56-9.mol

Synonyms:2-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;775351-56-9;3-Cyano-4-hydroxyphenylboronic Acid Pinacol Ester;MFCD16994355;3-Cyano-4-bydroxy-boronic acid pinacol ester;SCHEMBL4745737;DTXSID30467304;AMY40985;RB2095;AKOS016000989;CS-W018779;DS-2123;MB15465;SY047351;FT-0696436;EN300-1706331;A865202;2-Hydroxy-(benzonitrile)-5-boronic acid pinacol ester;Z1741980134;2-HYDROXY-5-(TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)BENZONITRILE;2-Hydroxy-5-(4 pound not4 pound not5 pound not5-tetramethyl-1 pound not3 pound not2-dioxaborolan-2-yl)benzonitrile

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

Chemical Property:

• Boiling Point: 384.1±37.0 °C(Predicted)
• PKA: 6.85±0.35(Predicted)
• PSA: 62.48000
• Density: 1.15±0.1 g/cm3(Predicted)
• LogP: 1.56308
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 245.1223235
• Heavy Atom Count: 18
• Complexity: 358

Purity/Quality:

97% ^*data from raw suppliers

2-Hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile ^*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=CC(=C(C=C2)O)C#N

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

There total 4 articles about 2-Hydroxy-5-(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: 70.0%

→ 2-hydroxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile (775351-56-9)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In 1,4-dioxane; at 90 ℃; Inert atmosphere;

Reference yield: 60.0%

5-bromo-2-hydroxybenzonitrile (40530-18-5) + bis(pinacol)diborane (73183-34-3) → 2-hydroxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile (775351-56-9)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In N,N-dimethyl-formamide; at 80 ℃; for 16h;

DOI:10.1021/ol048896q

Reference yield:

tetrapropylammonium 2-cyanophenylsulfate + bis(pinacol)diborane (73183-34-3) → 2-hydroxy-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzonitrile (775351-56-9) + 2-hydroxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (1350933-21-9) + C19H27B2NO5

Guidance literature:

tetrapropylammonium 2-cyanophenylsulfate; bis(pinacol)diborane; With (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 4,4'-Dimethoxy-2,2'-bipyridin; In 1,4-dioxane; at 40 ℃; for 13h; Glovebox;

With hydrogenchloride; In 1,4-dioxane; water; for 1h; pH=1 - 2; Overall yield = 93 percent; Overall yield = 117 mg; regioselective reaction; Glovebox;

DOI:10.1021/jacs.9b08464

upstream raw materials:

5-bromo-2-hydroxybenzonitrile

bis(pinacol)diborane

salicylonitrile

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