1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)-

Base Information

• Chemical Name: 1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)-
• CAS No.: 81428-86-6
• Molecular Formula: C16H14O3
• Molecular Weight: 254.285
• DSSTox Substance ID: DTXSID60408124
• Nikkaji Number: J1.215.992G
• ChEMBL ID: CHEMBL1457469
• Mol file: 81428-86-6.mol

Synonyms:81428-86-6;1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)-;MLS000700602;3-(3-methoxyphenyl)-3,4-dihydro-1H-isochromen-1-one;CHEMBL1457469;DTXSID60408124;HMS2523G18;SMR000229979;3-(3-Methoxyphenyl)-3,4-dihydro-1H-2-benzopyran-1-one

Chemical Property of 1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)-

Chemical Property:

• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 254.094294304
• Heavy Atom Count: 19
• Complexity: 328

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: COC1=CC=CC(=C1)C2CC3=CC=CC=C3C(=O)O2

Technology Process of 1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)-

There total 13 articles about 1H-2-Benzopyran-1-one, 3,4-dihydro-3-(3-methoxyphenyl)- 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: 47.0%

o-(chloromethyl)benzoic acid methyl ester (34040-62-5) + 3-methoxy-benzaldehyde (591-31-1) → 3,4-dihydro-3-(3-methoxyphenyl)-1H-2-benzopyran-1-one (81428-86-6)

Guidance literature:

With N¹,N¹,N¹²,N¹²-tetramethyl-7,8-dihydro-6H-dipyrido[1,2-a:2,1'-c][1,4]diazepine-2,12-diamine; In N,N-dimethyl-formamide; at 20 ℃; for 16h; Glovebox; Inert atmosphere;

DOI:10.1021/acs.joc.0c02374

Reference yield: 23.0%

2?(3-methoxystyryl)benzoic acid (93012-04-5) → 3,4-dihydro-3-(3-methoxyphenyl)-1H-2-benzopyran-1-one (81428-86-6)

Guidance literature:

With sulfuric acid; at 0 - 5 ℃; for 0.0833333h;

Reference yield:

3-(3'-methoxyphenyl)isochromane (180068-10-4) → 3,4-dihydro-3-(3-methoxyphenyl)-1H-2-benzopyran-1-one (81428-86-6) + 2-[2-oxo-2-(3'-methoxyphenyl)ethyl]benzoic acid (257882-73-8)

Guidance literature:

With 3,3-dimethyldioxirane; In acetone; at 20 ℃; for 5h;

DOI:10.1016/S0040-4020(99)00917-5

upstream raw materials:

2?(3-methoxystyryl)benzoic acid

2-(2-Hydroxymethyl-phenyl)-1-(3-methoxy-phenyl)-ethanol

3-(3'-methoxyphenyl)isochromane

2-[2-hydroxy-2-(3-methoxy-phenyl)-ethyl]-benzoic acid