1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile

Base Information

• Chemical Name: 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile
• CAS No.: 372941-48-5
• Molecular Formula: C15H8 F N O2
• Molecular Weight: 253.232
• DSSTox Substance ID: DTXSID90596048
• Mol file: 372941-48-5.mol

Synonyms:372941-48-5;1-(4-FLUOROPHENYL)-1,3-DIHYDRO-3-OXO-5-ISOBENZOFURANCARBONITRILE;1-(4-FLUOROPHENYL)-3-OXO-1H-2-BENZOFURAN-5-CARBONITRILE;5-Isobenzofurancarbonitrile,1-(4-fluorophenyl)-1,3-dihydro-3-oxo-;1-(4-Fluorophenyl)-3-oxo-1,3-dihydro-2-benzofuran-5-carbonitrile;1-(4-Fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile;VVXGNGGTQDOLGK-UHFFFAOYSA-N;SCHEMBL4620793;DTXSID90596048;1-(4-fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzo[b]furancarbonitrile;AKOS027321252;DB-258824;1-(4-Fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile

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

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 173-175?C
• Refractive Index: 1.634
• Boiling Point: 433.919°C at 760 mmHg
• Flash Point: 216.227°C
• PSA: 50.09000
• Density: 1.39g/cm³
• LogP: 2.95718
• Storage Temp.: Refrigerator
• Solubility.: DMF, DMSO, Methanol
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 253.05390666
• Heavy Atom Count: 19
• Complexity: 408

Purity/Quality:

98%Min ^*data from raw suppliers

1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile ^*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#N)C(=O)O2)F
• Uses: An intermediate for the preparation of Citalopram An intermediate for the preparation of Citalopram.

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

There total 2 articles about 1-(4-Fluorophenyl)-1,3-dihydro-3-oxo-5-isobenzofurancarbonitrile 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: 50.0%

1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile (64169-67-1) → 1-(4-fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile (372941-48-5)

Guidance literature:

With 1,1'-bis-(diphenylphosphino)ferrocene; oxygen; diphenyldisulfane; In 1,4-dioxane; at 80 ℃; for 15h; under 760.051 Torr; regioselective reaction; Schlenk technique;

DOI:10.1039/c9cc06584a

Reference yield:

1-(4-fluoro-phenyl)-3-oxo-1,3-dihydro-isobenzofuran-5-carboxylic acid amide (372941-46-3) → 1-(4-fluorophenyl)-3-oxo-1,3-dihydroisobenzofuran-5-carbonitrile (372941-48-5)

Guidance literature:

In thionyl chloride; N,N-dimethyl-formamide;

upstream raw materials:

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

1-(4-fluorophenyl)-1,3-dihydroisobenzofuran-5-carbonitrile