1-Oxo-1,3-dihydroisobenzofuran-4-carbonitrile

Base Information

• Chemical Name: 1-Oxo-1,3-dihydroisobenzofuran-4-carbonitrile
• CAS No.: 90483-95-7
• Molecular Formula: C9H5 N O2
• Molecular Weight: 159.144
• DSSTox Substance ID: DTXSID00470789
• Wikidata: Q82298962
• Mol file: 90483-95-7.mol

Synonyms:90483-95-7;1-Oxo-1,3-dihydroisobenzofuran-4-carbonitrile;1-OXO-3H-2-BENZOFURAN-4-CARBONITRILE;1-oxo-3H-isobenzofuran-4-carbonitrile;cinnamylformate;4-Cyanophthalide;4-Isobenzofurancarbonitrile,1,3-dihydro-1-oxo-;DTXSID00470789;AKOS006291789;FT-0659782;1-oxidanylidene-3H-2-benzofuran-4-carbonitrile;A843563

Chemical Property of 1-Oxo-1,3-dihydroisobenzofuran-4-carbonitrile

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 173-174 °C
• Boiling Point: 413.194°C at 760 mmHg
• Flash Point: 202.581°C
• PSA: 50.09000
• Density: 1.36g/cm³
• LogP: 1.22868
• XLogP3: 1.1
• 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

1-Oxo-1,3-dihydroisobenzofuran-4-carbonitrile 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1C2=C(C=CC=C2C(=O)O1)C#N

Technology Process of 1-Oxo-1,3-dihydroisobenzofuran-4-carbonitrile

There total 4 articles about 1-Oxo-1,3-dihydroisobenzofuran-4-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: 100.0%

4-bromoisobenzofuran-1(3H)-one (102308-43-0) + copper(I) cyanide (544-92-3) → 3-cyano-phthalide (90483-95-7)

Guidance literature:

In N,N-dimethyl-formamide; for 12h; Heating;

DOI:10.1021/jm051116e

Reference yield:

methyl 3-bromo-2-methylbenzoate (99548-54-6) → 3-cyano-phthalide (90483-95-7)

Guidance literature:

Multi-step reaction with 2 steps

1: 75 percent / chromyl chloride / CCl₄ / 20 h / Heating

2: 100 percent / dimethylformamide / 12 h / Heating

With chromyl chloride; In tetrachloromethane; N,N-dimethyl-formamide; 2: Rosenmund-von Braun reaction;

DOI:10.1021/jm051116e

Reference yield:

3-bromo-2-methylbenzoic acid (76006-33-2) → 3-cyano-phthalide (90483-95-7)

Guidance literature:

Multi-step reaction with 3 steps

1: 94 percent / H₂SO₄ / 12 h / 20 °C / Heating

2: 75 percent / chromyl chloride / CCl₄ / 20 h / Heating

3: 100 percent / dimethylformamide / 12 h / Heating

With sulfuric acid; chromyl chloride; In tetrachloromethane; N,N-dimethyl-formamide; 3: Rosenmund-von Braun reaction;

DOI:10.1021/jm051116e

upstream raw materials:

4-bromoisobenzofuran-1(3H)-one

copper(I) cyanide

methyl 3-bromo-2-methylbenzoate

3-bromo-2-methylbenzoic acid

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