3-benzyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one

Base Information

• Chemical Name: 3-benzyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one
• CAS No.: 1658-77-1
• Molecular Formula: C₁₇H₁₄O₄
• Molecular Weight: 282.296
• European Community (EC) Number: 863-693-6
• ChEMBL ID: CHEMBL560919
• Mol file: 1658-77-1.mol

Synonyms:3-benzyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one;1658-77-1;3-benzyl-7,8-dihydroxy-4-methylchromen-2-one;MLS000693314;MFCD05997321;SMR000300452;3-benzyl-7,8-dihydroxy-4-methyl-coumarin;CHEMBL560919;SCHEMBL2839705;BDBM34851;cid_5428528;HMS1598O20;HMS2644L22;BAA65877;BBL030438;STL372197;AKOS002306083;NS-04653;CS-0215824;EN300-302756;SR-01000284557;SR-01000284557-1;Z1824566179;4-methyl-7,8-bis(oxidanyl)-3-(phenylmethyl)chromen-2-one;7,8-dihydroxy-4-methyl-3-(phenylmethyl)-1-benzopyran-2-one

Chemical Property of 3-benzyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one

Chemical Property:

• Melting Point: 184 °C (decomp)
• Boiling Point: 515.0±50.0 °C(Predicted)
• PKA: 7.84±0.20(Predicted)
• Density: 1.355±0.06 g/cm3(Predicted)
• XLogP3: 3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 282.08920892
• Heavy Atom Count: 21
• Complexity: 436

Purity/Quality:

98%min ^*data from raw suppliers

3-Benzyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C(=O)OC2=C1C=CC(=C2O)O)CC3=CC=CC=C3

Technology Process of 3-benzyl-7,8-dihydroxy-4-methyl-2H-chromen-2-one

There total 3 articles about 3-benzyl-7,8-dihydroxy-4-methyl-2H-chromen-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: 99.0%

Ethyl 2-benzylacetoacetate (620-79-1) + 2-hydroxyresorcinol (87-66-1) → 7.8-Dihydroxy-4-methyl-3-benzyl-cumarin (1658-77-1)

Guidance literature:

With trifluorormethanesulfonic acid; at 85 ℃; Reflux;

Reference yield: 99.0%

2-hydroxyresorcinol (87-66-1) → 7.8-Dihydroxy-4-methyl-3-benzyl-cumarin (1658-77-1)

Guidance literature:

With scandium tris(trifluoromethanesulfonate); In neat (no solvent); Heating;

DOI:10.1016/j.bioorg.2020.104342

Reference yield:

→ 7.8-Dihydroxy-4-methyl-3-benzyl-cumarin (1658-77-1)

Guidance literature:

7-Hydroxy-4-methyl-3-benzyl-8-formyl-cumarin, H2O2, wss. NaOH;

upstream raw materials:

Ethyl 2-benzylacetoacetate

2-hydroxyresorcinol