3-(2-Oxoethyl)benzonitrile

Base Information

• Chemical Name: 3-(2-Oxoethyl)benzonitrile
• CAS No.: 109346-98-7
• Molecular Formula: C9H7NO
• Molecular Weight: 145.161
• DSSTox Substance ID: DTXSID70591415
• Wikidata: Q82485175
• Mol file: 109346-98-7.mol

Synonyms:3-(2-Oxoethyl)benzonitrile;109346-98-7;Benzonitrile, 3-(2-oxoethyl)-;3-cyanophenylacetaldehyde;SCHEMBL253203;DTXSID70591415;ADLIBSBJYAKITA-UHFFFAOYSA-N;AKOS014195018;DB-347460;CS-0435913;EN300-1250429

Chemical Property of 3-(2-Oxoethyl)benzonitrile

Chemical Property:

• XLogP3: 1.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 145.052763847
• Heavy Atom Count: 11
• Complexity: 179

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-Oxoethyl)benzonitrile

There total 1 articles about 3-(2-Oxoethyl)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:

m-cyano-2-methoxyvinylbenzene (956526-81-1) → 3-cyanophenyl-1-acetaldehyde (109346-98-7)

Guidance literature:

With hydrogenchloride; In tetrahydrofuran; water; at 80 ℃; for 1.5h;

Reference yield: 100.0%

3-cyanophenyl-1-acetaldehyde (109346-98-7) → 3-(2-hydroxyethyl)benzonitrile (193290-27-6)

Guidance literature:

With sodium tetrahydroborate; In ethanol; at 3 ℃; for 3h;

DOI:10.1016/S0968-0896(02)00106-2

Reference yield: 77.0%

1-(6-methylpyridin-2-yl)-2-(quinoxalin-6-yl)ethane-1,2-dione 1-oxime (356560-77-5) + 3-cyanophenyl-1-acetaldehyde (109346-98-7) → 3-((1-hydroxy-5-(6-methylpyridin-2-yl)-4-(quinoxalin-6-yl)-1H-imidazol-2-yl)methyl)benzonitrile

Guidance literature:

With ammonium acetate; In methanol; tert-butyl methyl ether; at 20 ℃; Inert atmosphere;

DOI:10.1080/14756366.2020.1734799

upstream raw materials:

m-cyano-2-methoxyvinylbenzene

Downstream raw materials:

3-(2-hydroxyethyl)benzonitrile

3-(2-chloroethyl)benzonitrile

2-(3-cyanophenyl)-N-{4-[(4-piperidyl)oxy]phenyl}ethanesulfonamide

(3-{(4R,5S)-2-Acetoxy-5-[(E)-(S)-4-(3-cyano-phenyl)-3-hydroxy-but-1-enyl]-4-hydroxy-cyclopent-1-enylsulfanyl}-propylsulfanyl)-acetic acid methyl ester