3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile

Base Information

• Chemical Name: 3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile
• CAS No.: 89877-62-3
• Molecular Formula: C9H5 N O2
• Molecular Weight: 159.144
• Hs Code.: 2932209090
• DSSTox Substance ID: DTXSID80534934
• Nikkaji Number: J2.835.044I
• Wikidata: Q82408992
• Mol file: 89877-62-3.mol

Synonyms:89877-62-3;3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile;6-CYANOPHTHALIDE;3-OXO-1H-2-BENZOFURAN-5-CARBONITRILE;1,3-Dihydro-1-oxoisobenzofuran-6-carbonitrile;NITRANILICACID;3-Oxo-1,3-dihydro-2-benzofuran-5-carbonitrile;5-Isobenzofurancarbonitrile, 1,3-dihydro-3-oxo-;SCHEMBL148003;DTXSID80534934;SHFPTPKYWROKQJ-UHFFFAOYSA-N;MFCD03428560;AKOS006278370;AS-50138;CS-0040506;1-Oxo-1,3-dihydroisobenzofuran-6-carbonitrile;O11042;A843368

Chemical Property of 3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 193-195°C
• Refractive Index: 1.607
• Boiling Point: 391.03°C at 760 mmHg
• Flash Point: 190.046°C
• PSA: 50.09000
• Density: 1.36g/cm³
• LogP: 1.22868
• Storage Temp.: -20°C Freezer, Under Inert Atmosphere
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 159.032028402
• Heavy Atom Count: 12
• Complexity: 253

Purity/Quality:

97% ^*data from raw suppliers

6-Cyanophthalide ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=C(C=C(C=C2)C#N)C(=O)O1
• Uses: 6-Cyanophthalide can be used as a useful synthetic intermediate.

Technology Process of 3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile

There total 1 articles about 3-Oxo-1,3-dihydroisobenzofuran-5-carbonitrile 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:

3,4-bis(hydroxymethyl)benzonitrile (1446757-51-2) → 6-cyanoisobenzofuran-1(3H)-one (89877-62-3) + 1-oxo-1,3-dihydro-isobenzofuran-5-carbonitrile (82104-74-3)

Guidance literature:

With Oxone; 2-iodo-3,4,5,6-tetramethylbenzoic acid; In water; acetonitrile; at 30 ℃; for 8h; Overall yield = 56 %; Green chemistry;

DOI:10.1016/j.tet.2014.01.034

Reference yield:

6-cyanoisobenzofuran-1(3H)-one (89877-62-3) → C9H7NO3 (1379192-20-7)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; methanol; water; at 20 ℃; for 0.666667h;

Reference yield:

6-cyanoisobenzofuran-1(3H)-one (89877-62-3) + 3-bromo-2-methylaniline (55289-36-6) → N-(3-bromo-2-methylphenyl)-5-cyano-2-(hydroxymethyl)benzamide (1231890-89-3)

Guidance literature:

3-bromo-2-methylaniline; With trimethylaluminum; In dichloromethane; toluene; at 20 ℃;

6-cyanoisobenzofuran-1(3H)-one; In dichloromethane; toluene; at 20 ℃;

upstream raw materials:

3,4-bis(hydroxymethyl)benzonitrile

Downstream raw materials:

C₉H₇NO₃

N-(3-bromo-2-methylphenyl)-5-cyano-2-(hydroxymethyl)benzamide

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