3-Hydroxy-3-methylisobenzofuran-1(3H)-one

Base Information

• Chemical Name: 3-Hydroxy-3-methylisobenzofuran-1(3H)-one
• CAS No.: 1828-76-8
• Molecular Formula: C9H8O3
• Molecular Weight: 164.161
• DSSTox Substance ID: DTXSID30875864
• Nikkaji Number: J819.466A
• Mol file: 1828-76-8.mol

Synonyms:1828-76-8;3-Hydroxy-3-methylisobenzofuran-1(3H)-one;3-HYDROXY-3-METHYL-2-BENZOFURAN-1-ONE;1(3H)-Isobenzofuranone,3-hydroxy-3-methyl-(9CI);SCHEMBL7697104;DTXSID30875864;1(3H)-Isobenzofuranone, 3-hydroxy-3-methyl-

Chemical Property of 3-Hydroxy-3-methylisobenzofuran-1(3H)-one

Chemical Property:

• PSA: 46.53000
• LogP: 1.02200
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 164.047344113
• Heavy Atom Count: 12
• Complexity: 214

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Hydroxy-3-methylisobenzofuran-1(3H)-one

There total 2 articles about 3-Hydroxy-3-methylisobenzofuran-1(3H)-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: 85.0%

phthalic anhydride (85-44-9) → 3-hydroxy-3-methylphthalide (1828-76-8)

Guidance literature:

With malonic acid; magnesium chloride; In dimethyl sulfoxide;

Reference yield:

2-Methylacetophenone (577-16-2,122382-54-1) → 2-acetyl-benzoic acid (577-56-0) + 3-hydroxy-3-methylphthalide (1828-76-8)

Guidance literature:

With oxygen; cobalt(II) diacetate tetrahydrate; 1N,3N,5N-trihydroxy-1,3,5-triazin-2,4,6[1H,3H,5H]-trione; In acetic acid; at 120 ℃; for 15h; under 760.051 Torr;

DOI:10.1002/adsc.200900099

Reference yield: 92.0%

3-hydroxy-3-methylphthalide (1828-76-8) + methyl 4-formylbenzoate (1571-08-0) → methyl (1-methyl-3-oxo-1,3-dihydroisobenzofuran-1-yl) terephthalate

Guidance literature:

With 3,5,3',5'-tetra-tert-butyl-4,4'-diphenoquinone; BF₄^(1-)*C₁₈H₁₃Cl₃N₃O⁽¹⁺⁾; N-ethyl-N,N-diisopropylamine; In ethyl acetate; at 20 ℃; for 12h; enantioselective reaction; Schlenk technique; Inert atmosphere;

DOI:10.1002/anie.201912926

upstream raw materials:

phthalic anhydride

2-Methylacetophenone

Downstream raw materials:

[2-(1-Methylene-3-oxo-1,3-dihydro-isoindol-2-yl)-ethyl]-carbamic acid benzyl ester

2-<2-<(benzyloxycarbonyl)amino>ethyl>-1,3-dihydro-3-oxo-1-methyl-1H-isoindole-1-carbonitrile

3-(2-methoxyphenyl)-3-methyl-(3H)-isobenzofuran-1-one

2-acetyl-benzoic acid