1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxylic acid

Base Information

• Chemical Name: 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxylic acid
• CAS No.: 372941-51-0
• Molecular Formula: C15H9 F O4
• Molecular Weight: 272.232
• DSSTox Substance ID: DTXSID80433170
• Mol file: 372941-51-0.mol

Synonyms:372941-51-0;1-(4-FLUOROPHENYL)-1,3-DIHYDRO-3-OXO-5-ISOBENZOFURANCARBOXYLIC ACID;1-(4-FLUOROPHENYL)-3-OXO-1H-2-BENZOFURAN-5-CARBOXYLIC ACID;1-(4-fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carboxylic acid;1-(4-Fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carboxylic acid;SCHEMBL4620026;DTXSID80433170;STL483234;AKOS027321323;FT-0668691;1-(4-fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carboxylic acid;1-(4-fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzo[b]furancarboxylic acid

Chemical Property of 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxylic acid

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Refractive Index: 1.635
• Boiling Point: 485.541°C at 760 mmHg
• Flash Point: 247.446°C
• PSA: 63.60000
• Density: 1.456g/cm³
• LogP: 2.78370
• Solubility.: Dimethyl Sulfoxide
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 272.04848693
• Heavy Atom Count: 20
• Complexity: 403

Purity/Quality:

98% ^*data from raw suppliers

1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC(=CC=C1C2C3=C(C=C(C=C3)C(=O)O)C(=O)O2)F

Technology Process of 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxylic acid

There total 1 articles about 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarboxylic acid 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:

2,4-dicarboxy-4'-fluoro-benzophenone (1645-24-5) → 6-carboxy-3-(4-fluorophenyl)phthalide (372941-51-0)

Guidance literature:

In ice-water; acetic acid;

Reference yield: 92.0%

6-carboxy-3-(4-fluorophenyl)phthalide (372941-51-0) → 1-(4-Fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carboxylic Acid Methyl Ester (372941-44-1)

Guidance literature:

In methanol; thionyl chloride; toluene;

Reference yield: 80.0%

6-carboxy-3-(4-fluorophenyl)phthalide (372941-51-0) → 1-(4-fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carboxylic acid amide (372941-46-3)

Guidance literature:

With ammonia; In thionyl chloride; toluene;

upstream raw materials:

2,4-dicarboxy-4'-fluoro-benzophenone

Downstream raw materials:

1-(4-Fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carboxylic Acid Methyl Ester

1-(4-fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carboxylic acid amide

Refernces