4-(1-Oxopropoxy)benzonitrile

Base Information

• Chemical Name: 4-(1-Oxopropoxy)benzonitrile
• CAS No.: 70978-62-0
• Molecular Formula: C10H9 N O2
• Molecular Weight: 175.187
• European Community (EC) Number: 275-080-5
• DSSTox Substance ID: DTXSID00991282
• Nikkaji Number: J288.718E
• Wikidata: Q82980992
• Mol file: 70978-62-0.mol

Synonyms:4-(1-Oxopropoxy)benzonitrile;70978-62-0;4-cyanophenyl propionate;EINECS 275-080-5;4-CYANOPHENYL PROPANOATE;SCHEMBL7039270;DTXSID00991282;benzonitrile, 4-(1-oxopropoxy)-

Chemical Property of 4-(1-Oxopropoxy)benzonitrile

Chemical Property:

• Vapor Pressure: 0.00154mmHg at 25°C
• Boiling Point: 295.3°C at 760 mmHg
• Flash Point: 135.9°C
• PSA: 50.09000
• Density: 1.14g/cm³
• LogP: 1.87368
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 175.063328530
• Heavy Atom Count: 13
• Complexity: 220

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(=O)OC1=CC=C(C=C1)C#N

Technology Process of 4-(1-Oxopropoxy)benzonitrile

There total 7 articles about 4-(1-Oxopropoxy)benzonitrile 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: 90.0%

maleic anhydride (108-31-6) + Ni(COC2H5)(OC6H4CN)(C10H8N2) (72930-43-9) → Ni(C4H2O3)2(C10H8N2) (35038-52-9) + propionic acid 4-cyanophenyl ester (70978-62-0)

Guidance literature:

In tetrahydrofuran; (N2 or Ar), at room temp. for 5 h;

DOI:10.1021/om00125a033

Reference yield: 90.0%

maleic anhydride (108-31-6) + Ni(COC2H5)(OC6H4CN)(C10H8N2) (72930-43-9) → (C4H2O3)2Ni(bpy) (35038-52-9) + propionic acid 4-cyanophenyl ester (70978-62-0)

Guidance literature:

In tetrahydrofuran; maleic anhydride (3.8 equivs.), THF, room temp., 24 h;

DOI:10.1246/bcsj.54.2161

Reference yield: 80.0%

Ni(C2H5)(OC6H4CN)(C10H8N2) (72918-77-5) → Ni(CO)2(2,2'-bipyridine) (14917-14-7) + propionic acid 4-cyanophenyl ester (70978-62-0)

Guidance literature:

With carbon monoxide; In tetrahydrofuran; (N2 or Ar), complex dissolved in THF, evacuated, excess CO introduced at room temp. for 1 h; IR;

DOI:10.1021/om00125a033

upstream raw materials:

4-cyanophenol

propionic acid

Ni(C₂H₅)(OC₆H₄CN)(C₁₀H₈N₂)

Ni(COC₂H₅)(OC₆H₄CN)(C₁₀H₈N₂)

Downstream raw materials:

4-hydroxy-3-propanolylbenzonitrile

ethene

4-cyanophenol

3-amino-5-cyano-2-hydroxypropiophenone