Tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Base Information

• Chemical Name: Tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
• CAS No.: 903895-48-7
• Molecular Formula: C₁₇H₂₅BO₄
• Molecular Weight: 304.194
• Hs Code.: 2931900090
• DSSTox Substance ID: DTXSID90396888
• Wikidata: Q82197834
• Mol file: 903895-48-7.mol

Synonyms:903895-48-7;Tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;3-(T-BUTOXYCARBONYL)PHENYLBORONIC ACID PINACOL ESTER;3-(tert-Butoxycarbonyl)phenylboronic acid pinacol ester;3-t-Butoxycarbonylphenylboronic acid, pinacol ester;3-TERT-BUTOXYCARBONYLPHENYLBORONIC ACID PINACOL ESTER;MFCD03453057;3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)-benzoic acid tert-butyl ester;3-(Tert-butoxycarbonyl)phenyl boronic acid pinacol ester;3-(tert-Butoxycarbonyl)phenylboronic acid, pinacol ester;DTXSID90396888;tert-butyl 3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;(3-(TERT-BUTOXYCARBONYL)PHENYL)BORONIC ACID PINACOL ESTER;AKOS015949598;AB15484;AM85263;DS-9711;SY031632;CS-0041085;FT-0685403;EN300-1706466;3-t-Butoxycarbonylphenylboronic acid pinacol ester;A860822;J-510982;3-(tert-Butoxycarbonyl)phenylboronic acid pinacol ester, AldrichCPR;Tert-butyl3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate;3-(4,4,5,5-Tetramethyl-[1,3,2]dioxaborolan-2-yl)benzoic acid tert-butyl ester;BENZOIC ACID, 3-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)-, 1,1-DIMETHYLETHYL ESTER

Chemical Property of Tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

Chemical Property:

• Vapor Pressure: 1.68E-06mmHg at 25°C
• Boiling Point: 396.7°C at 760 mmHg
• Flash Point: 193.7°C
• PSA: 44.76000
• Density: 1.04g/cm³
• LogP: 2.94110
• Storage Temp.: 2-8°C
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 304.1845894
• Heavy Atom Count: 22
• Complexity: 409

Purity/Quality:

97% ^*data from raw suppliers

3-(t-Butoxycarbonyl)phenylboronic acid pinacol ester ^*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(=CC=C2)C(=O)OC(C)(C)C
• Uses: 3-t-Butoxycarbonylphenylboronic acid, pinacol ester

Technology Process of Tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate

There total 4 articles about Tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate 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: 79.0%

tert-butyl 3-fluorobenzoate (831-34-5) + bis(pinacol)diborane (73183-34-3) → tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (903895-48-7)

Guidance literature:

With chlorobis(tricyclohexylphosphine)copper(I); cesium fluoride; In ⁽²⁾H₈-toluene; at 80 ℃; for 24h;

DOI:10.1021/acscatal.7b01448

Reference yield:

tert-butyl 3-bromobenzoate (69038-74-0) + bis(pinacol)diborane (73183-34-3) → tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (903895-48-7)

Guidance literature:

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; In 1,4-dioxane; for 16h; Inert atmosphere;

Reference yield:

m-bromobenzoic acid (585-76-2) → tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate (903895-48-7)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 1,1'-carbonyldiimidazole / N,N-dimethyl-formamide / 1 h / 50 °C

1.2: 16 h / 50 °C

2.1: (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate / 1,4-dioxane / 16 h / Inert atmosphere

With (1,1'-bis(diphenylphosphino)ferrocene)palladium(II) dichloride; potassium acetate; 1,1'-carbonyldiimidazole; In 1,4-dioxane; N,N-dimethyl-formamide;

upstream raw materials:

tert-butyl 3-fluorobenzoate

bis(pinacol)diborane

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

3-(tert-butoxycarbonyl)phenylboronic acid

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