3-[(2-Chlorophenyl)methyl]-7,7-dimethyl-7,8-dihydro-2H-1-benzopyran-2,5(6H)-dione

Base Information

• Chemical Name: 3-[(2-Chlorophenyl)methyl]-7,7-dimethyl-7,8-dihydro-2H-1-benzopyran-2,5(6H)-dione
• CAS No.: 1000697-62-0
• Molecular Formula: C₁₈H₁₇ClO₃
• Molecular Weight: 316.784
• DSSTox Substance ID: DTXSID40704939
• Wikidata: Q82637531

Synonyms:DTXSID40704939;1000697-62-0;3-[(2-Chlorophenyl)methyl]-7,7-dimethyl-7,8-dihydro-2H-1-benzopyran-2,5(6H)-dione

Chemical Property of 3-[(2-Chlorophenyl)methyl]-7,7-dimethyl-7,8-dihydro-2H-1-benzopyran-2,5(6H)-dione

Chemical Property:

• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 316.0866221
• Heavy Atom Count: 22
• Complexity: 571

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(CC2=C(C=C(C(=O)O2)CC3=CC=CC=C3Cl)C(=O)C1)C

Technology Process of 3-[(2-Chlorophenyl)methyl]-7,7-dimethyl-7,8-dihydro-2H-1-benzopyran-2,5(6H)-dione

There total 2 articles about 3-[(2-Chlorophenyl)methyl]-7,7-dimethyl-7,8-dihydro-2H-1-benzopyran-2,5(6H)-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: 89.0%

dimedone (126-81-8) + methyl 3-acetoxy-3-(o-chlorophenyl)-2-methylenepropanoate (105480-01-1) → 3-(2-chlorobenzyl)-7,7-dimethyl-7,8-dihydro-6H-chromene-2,5-dione (1000697-62-0)

Guidance literature:

With triethylamine; at 90 ℃; for 2h;

DOI:10.1016/j.tet.2008.04.003

Reference yield: 82.0%

dimedone (126-81-8) + ethyl 3-(acetoxy(2-chlorophenyl)methyl)-2-oxobut-3-enoate (682813-61-2) → 3-(2-chlorobenzyl)-7,7-dimethyl-7,8-dihydro-6H-chromene-2,5-dione (1000697-62-0)

Guidance literature:

With triethylamine; at 90 ℃; for 5h;

DOI:10.1016/j.tet.2008.04.003

Reference yield:

3-(2-chlorobenzyl)-7,7-dimethyl-7,8-dihydro-6H-chromene-2,5-dione (1000697-62-0) → 3-(2-chlorobenzyl)-2-hydroxy-7,7-dimethyl-7,8-dihydroquinolin-5(6H)-one (1065273-22-4)

Guidance literature:

With ammonium acetate; at 90 ℃; for 1h;

DOI:10.1055/s-2008-1078601

upstream raw materials:

dimedone

methyl 3-acetoxy-3-(o-chlorophenyl)-2-methylenepropanoate

ethyl 3-(acetoxy(2-chlorophenyl)methyl)-2-oxobut-3-enoate

Downstream raw materials:

3-(2-chlorobenzyl)-2-hydroxy-7,7-dimethyl-7,8-dihydroquinolin-5(6H)-one

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