6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-one

Base Information

• Chemical Name: 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-one
• CAS No.: 915402-06-1
• Molecular Formula: C15H19BO3
• Molecular Weight: 258.125
• DSSTox Substance ID: DTXSID60590230
• Wikidata: Q82483951
• Mol file: 915402-06-1.mol

Synonyms:915402-06-1;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-one;6-(4,4,5,5-Tetramethyl1,3,2-dioxaboralan-2-yl)-2,3-dihydroinden-1-one;6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydroinden-1-one;2,3-dihydroinden-1-one-6-boronic acid pinacol ester;3-Oxo-2,3-dihydro-1H-inden-5-ylboronic acid pinacol ester;SCHEMBL1226405;DTXSID60590230;BXJUGDWFPUPLQQ-UHFFFAOYSA-N;MFCD08706296;AKOS015969104;DB-306870;CS-0106030;D71365;EN300-7408863;Z2044811175;3-Oxo-2,3-dihydro-1H-indene-5-boronic acid pinacol ester;6-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)indan-1-one;6-(tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-one

Chemical Property of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-one

Chemical Property:

• Boiling Point: 380.8±31.0 °C(Predicted)
• PSA: 35.53000
• Density: 1.11±0.1 g/cm3(Predicted)
• LogP: 2.11470
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 258.1427246
• Heavy Atom Count: 19
• Complexity: 375

Purity/Quality:

97% ^*data from raw suppliers

2,3-dihydroinden-1-one-6-boronicacidpinacolester ^*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=CC3=C(CCC3=O)C=C2

Technology Process of 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-one

There total 2 articles about 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1H-inden-1-one 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: 96.0%

6-bromoindan-1-one (14548-39-1) + bis(pinacol)diborane (73183-34-3) → 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1 H-inden-1-one (915402-06-1)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In toluene; at 90 ℃; for 12h; Inert atmosphere;

DOI:10.1021/acs.jmedchem.8b00375

Reference yield:

→ 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1 H-inden-1-one (915402-06-1)

Guidance literature:

With dichloro(1,1'-bis(diphenylphosphanyl)ferrocene)palladium(II)*CH₂Cl₂; potassium acetate; In 1,4-dioxane; cyclohexane; at 85 ℃; Inert atmosphere;

Reference yield: 81.0%

1-(3-bromo-5-iodo-4-methoxyphenyl)pyrimidine-2,4(1H,3H)-dione (1132942-48-3) + 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,3-dihydro-1 H-inden-1-one (915402-06-1) → 1-(3-bromo-4-methoxy-5-(1-oxo-2,3-dihydro-1H-inden-5-yl)phenyl)-pyrimidine-2,4(1H,3H)-dione (1132943-08-8)

Guidance literature:

With potassium phosphate; tris-(dibenzylideneacetone)dipalladium⁽⁰⁾; 1,3,5,7-tetramethyl-8-phenyl-2,4,6-trioxa-8-phosphatricyclo[3.3.1.13,7]decane; In tetrahydrofuran; water; at 20 ℃; for 72.0833h;

upstream raw materials:

6-bromoindan-1-one

bis(pinacol)diborane

Downstream raw materials:

1-(3-bromo-4-methoxy-5-(1-oxo-2,3-dihydro-1H-inden-5-yl)phenyl)-pyrimidine-2,4(1H,3H)-dione

C₁₅H₁₁N₃O

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