3-methyl-4-phenyl-1H-isochromen-1-one

Base Information

• Chemical Name: 3-methyl-4-phenyl-1H-isochromen-1-one
• CAS No.: 76836-54-9
• Molecular Formula: C16H12O2
• Molecular Weight: 236.27
• DSSTox Substance ID: DTXSID30552865
• Wikidata: Q82433250

Synonyms:3-methyl-4-phenyl-1H-isochromen-1-one;76836-54-9;3-methyl-4-phenylisochromen-1-one;3-methyl-4-phenylisocoumarin;DTXSID30552865;3-Methyl-4-phenyl-1H-2-benzopyran-1-one

Chemical Property of 3-methyl-4-phenyl-1H-isochromen-1-one

Chemical Property:

• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 236.083729621
• Heavy Atom Count: 18
• Complexity: 363

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1=C(C2=CC=CC=C2C(=O)O1)C3=CC=CC=C3

Technology Process of 3-methyl-4-phenyl-1H-isochromen-1-one

There total 14 articles about 3-methyl-4-phenyl-1H-isochromen-1-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: 89.0%

1-Phenylprop-1-yne (673-32-5) + benzoic acid (65-85-0,8013-63-6) → 3-methyl-4-phenyl-1H-isochromen-1-one (76836-54-9) + 4-methyl-3-phenyl-1H-isochromen-1-one

Guidance literature:

With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; copper(II) acetate monohydrate; In o-xylene; at 120 ℃; for 6h;

DOI:10.1002/chem.201800627

Reference yield: 86.0%

1-diazo-1-phenyl-2-propanone (3893-35-4) + N-benzoyl-p-toluenesulfonamide (6971-74-0) → 3-methyl-4-phenyl-1H-isochromen-1-one (76836-54-9)

Guidance literature:

With dichloro(pentamethylcyclopentadienyl)rhodium (III) dimer; In methanol; water; at 60 ℃; for 24h; Inert atmosphere;

DOI:10.1039/c9ob01789e

Reference yield: 85.0%

2-methyl-3-phenylinden-1-one (13304-52-4) → 3-methyl-4-phenyl-1H-isochromen-1-one (76836-54-9)

Guidance literature:

With sodium methylate; In methanol; anodic oxidation;

DOI:10.1016/S0040-4039(00)80144-6

upstream raw materials:

2-methyl-3-phenylinden-1-one

α-phenylhomophthalic acid

acetic anhydride

sulfuric acid

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