3-(4-Methylbenzoyl)-2H-1-benzopyran-2-one

Base Information

• Chemical Name: 3-(4-Methylbenzoyl)-2H-1-benzopyran-2-one
• CAS No.: 82587-72-2
• Molecular Formula: C17H12O3
• Molecular Weight: 264.28
• DSSTox Substance ID: DTXSID20516734
• Nikkaji Number: J2.402.734A
• Wikidata: Q82378285
• Mol file: 82587-72-2.mol

Synonyms:82587-72-2;3-(4-Methylbenzoyl)-2H-1-benzopyran-2-one;DTXSID20516734

Chemical Property of 3-(4-Methylbenzoyl)-2H-1-benzopyran-2-one

Chemical Property:

• PSA: 47.28000
• LogP: 3.33240
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 264.078644241
• Heavy Atom Count: 20
• Complexity: 430

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC=C(C=C1)C(=O)C2=CC3=CC=CC=C3OC2=O

Technology Process of 3-(4-Methylbenzoyl)-2H-1-benzopyran-2-one

There total 11 articles about 3-(4-Methylbenzoyl)-2H-1-benzopyran-2-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: 90.0%

2-methyl-benzyl alcohol (89-95-2) + 3,3-bis(methylthio)-1-(p-tolyl)prop-2-en-1-one (41467-27-0) → 3-(4-methylbenzoyl)-2H-chromen-2-one (82587-72-2)

Guidance literature:

With piperidine; In tetrahydrofuran; Heating;

DOI:10.1021/jo061372e

Reference yield: 86.0%

salicylaldehyde (90-02-8) + 5-(p-tolyl)-2,3-dihydro-2,3-furandione (55991-68-9) → 3-(4-methylbenzoyl)-2H-chromen-2-one (82587-72-2)

Guidance literature:

In 1,4-dioxane; for 3h; Heating;

Reference yield: 84.0%

coumarin (91-64-5) + 4-methyl-benzaldehyde (104-87-0) → 3-(4-methylbenzoyl)-2H-chromen-2-one (82587-72-2)

Guidance literature:

With dipotassium peroxodisulfate; methyl tri-n-octyl ammonium hydrogen sulfate; In chlorobenzene; at 100 ℃; for 8h; regioselective reaction; Sealed tube;

DOI:10.1016/j.tetlet.2016.06.061

upstream raw materials:

salicylaldehyde

5-(p-tolyl)-2,3-dihydro-2,3-furandione

2-methyl-benzyl alcohol

3,3-bis(methylthio)-1-(p-tolyl)prop-2-en-1-one

Downstream raw materials:

(1S,10bS)-1-ethyl-1-phenyl-4-p-tolyl-1,10b-dihydropyrano[3,4-c]chromene-2,5-dione

(1R,10bR)-1-ethyl-1-phenyl-4-p-tolyl-1,10b-dihydropyrano[3,4-c]chromene-2,5-dione

(E)-ethyl 2-(5-oxo-4-(p-tolyl)-1,10b-dihydro-5H-pyrano[3,4-c]chromen-2-ylidene)acetate

3a-(4-methylbenzoyl)-1-(ethoxycarbonyl)-3a,9b-dihydro-3H-cyclopenta[c]chromen-4-one