1-(2H-1,3-Benzodioxol-5-yl)-3-phenylpropane-1,3-dione

Base Information

• Chemical Name: 1-(2H-1,3-Benzodioxol-5-yl)-3-phenylpropane-1,3-dione
• CAS No.: 26036-40-8
• Molecular Formula: C16H12O4
• Molecular Weight: 268.269
• DSSTox Substance ID: DTXSID10503597
• Wikidata: Q82357551

Synonyms:26036-40-8;SCHEMBL8961590;1-(2H-1,3-Benzodioxol-5-yl)-3-phenylpropane-1,3-dione;DTXSID10503597

Chemical Property of 1-(2H-1,3-Benzodioxol-5-yl)-3-phenylpropane-1,3-dione

Chemical Property:

• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 268.07355886
• Heavy Atom Count: 20
• Complexity: 373

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1OC2=C(O1)C=C(C=C2)C(=O)CC(=O)C3=CC=CC=C3

Technology Process of 1-(2H-1,3-Benzodioxol-5-yl)-3-phenylpropane-1,3-dione

There total 7 articles about 1-(2H-1,3-Benzodioxol-5-yl)-3-phenylpropane-1,3-dione 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: 91.0%

2-(benzo[d][1,3]dioxol-5-yl)-2-oxoethyl 2-oxo-2-phenylacetate → 1-(benzo[d][1,3]dioxol-5-yl)-3-phenylpropane-1,3-dione (26036-40-8)

Guidance literature:

With tetrabutylammomium bromide; In 1-methyl-pyrrolidin-2-one; at 140 ℃; for 8h; Schlenk technique; Inert atmosphere;

DOI:10.1002/anie.201409361

Reference yield: 75.0%

1-(benzo[d][1,3]dioxol-5-yl)-3-phenylprop-2-yn-1-one (38395-09-4) + Benzaldoxime (932-90-1) → 1-(benzo[d][1,3]dioxol-5-yl)-3-phenylpropane-1,3-dione (26036-40-8) + benzonitrile (100-47-0)

Guidance literature:

With triphenylphosphine; In dichloromethane; at 25 ℃; for 15h; Inert atmosphere; Schlenk technique; Sealed tube;

DOI:10.1039/c8ob01861h

Reference yield: 74.0%

1-(benzo[d][1,3]dioxol-6-yl)ethanone (3162-29-6) + benzoyl chloride (98-88-4) → 1-(benzo[d][1,3]dioxol-5-yl)-3-phenylpropane-1,3-dione (26036-40-8)

Guidance literature:

1-(benzo[d][1,3]dioxol-6-yl)ethanone; In toluene; at 0 ℃; for 0.5h; Inert atmosphere;

With lithium hexamethyldisilazane; In tetrahydrofuran; toluene; at 0 ℃; for 0.5h; Inert atmosphere;

benzoyl chloride; In tetrahydrofuran; toluene; for 0.0333333h; Inert atmosphere;

DOI:10.1021/acs.joc.0c02366

upstream raw materials:

ethyl 1,3-benzodioxole-5-carboxylate

acetophenone

1-(benzo[d][1,3]dioxol-6-yl)ethanone

1-(benzo[1,3]dioxol-5-yl)-2-bromoethanone

Downstream raw materials:

3⁽⁵⁾-(3',4'-methylenedioxyphenyl)-5⁽³⁾-phenylpyrazole

4-(1-benzo[1,3]dioxol-5-yl-3-oxo-3-phenyl-propyl)-5-methyl-2-phenyl-1,2-dihydro-pyrazol-3-one

3,5-diphenylisox-5-(benzo[d][1,3]dioxol-5-yl)-3-phenylisoxazole

3-(benzo[d][1,3]dioxol-5-yl)-5-phenylisoxazole

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