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

Base Information

• Chemical Name: 5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• CAS No.: 1029439-74-4
• Molecular Formula: C₁₃H₁₆BNO₃
• Molecular Weight: 245.086
• Mol file: 1029439-74-4.mol

Synonyms:

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

Chemical Property:

• Boiling Point: 401.8±40.0 °C(Predicted)
• PKA: 8.27±0.35(Predicted)
• Density: 1.15±0.1 g/cm3(Predicted)
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C

Purity/Quality:

97% ^*data from raw suppliers

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

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

There total 2 articles about 5-hydroxy-2-(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:

tetrapropylammonium 3-cyanophenylsulfate + bis(pinacol)diborane (73183-34-3) → 3-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (1035266-34-2) + 5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (1029439-74-4)

Guidance literature:

tetrapropylammonium 3-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 24h; Glovebox;

With hydrogenchloride; In 1,4-dioxane; water; for 1h; pH=1 - 2; Overall yield = 83 percent; Overall yield = 102 mg; regioselective reaction; Glovebox;

DOI:10.1021/jacs.9b08464

Reference yield:

m-cyanophenol (873-62-1) → 3-hydroxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (1035266-34-2) + 5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (1029439-74-4)

Guidance literature:

Multi-step reaction with 2 steps

1.1: pyridine; sulfur trioxide pyridine complex / dichloromethane / 19 h / 20 - 40 °C

1.2: 1 h

2.1: (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 4,4'-Dimethoxy-2,2'-bipyridin / 1,4-dioxane / 24 h / 40 °C / Glovebox

2.2: 1 h / pH 1 - 2 / Glovebox

With pyridine; (1,5-cyclooctadiene)(methoxy)iridium(I) dimer; 4,4'-Dimethoxy-2,2'-bipyridin; sulfur trioxide pyridine complex; In 1,4-dioxane; dichloromethane;

DOI:10.1021/jacs.9b08464

Reference yield:

6-bromo-3-(3,4-dimethoxybenzyl)-1,5-dimethylpyrimidine-2,4(1H,3H)-dione (1609259-62-2) + 5-hydroxy-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (1029439-74-4) → 2-[1-(3,4-dimethoxybenzyl)-3,5-dimethyl-2,6-dioxo-1,2,3,6-tetrahydropyrimidin-4-yl]-5-hydroxybenzonitrile

Guidance literature:

With chloro-(2-dicyclohexylphosphino-2’,6’-diisopropoxy-1,1‘-biphenyl)[2-(2-aminoethyl)phenyl] palladium(ll) methyl-tert-butyl ether adduct;

upstream raw materials:

bis(pinacol)diborane

m-cyanophenol

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