3-(2-Oxo-acetyl)-benzonitrile

Base Information

• Chemical Name: 3-(2-Oxo-acetyl)-benzonitrile
• CAS No.: 105802-54-8
• Molecular Formula: C9H5NO2
• Molecular Weight: 159.144
• Hs Code.: 2926909090
• DSSTox Substance ID: DTXSID70376608
• Nikkaji Number: J1.049.755H
• Wikidata: Q82165500
• Mol file: 105802-54-8.mol

Synonyms:3-oxaldehydoylbenzonitrile;3-(2-Oxo-acetyl)-benzonitrile;105802-54-8;3-(2-OXOACETYL)BENZONITRILE;Benzonitrile,3-(2-oxoacetyl)-;3-CYANOPHENYLGLYOXAL;SCHEMBL2558051;3-(1,2-Dioxoethyl)benzonitrile;DTXSID70376608;AKOS006228919;AB24852;FT-0703824

Chemical Property of 3-(2-Oxo-acetyl)-benzonitrile

Chemical Property:

• Vapor Pressure: 0.0028mmHg at 25°C
• Refractive Index: 1.558
• Boiling Point: 285.5 °C at 760 mmHg
• Flash Point: 126.4 °C
• PSA: 57.93000
• Density: 1.25 g/cm³
• LogP: 0.93988
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 159.032028402
• Heavy Atom Count: 12
• Complexity: 238

Purity/Quality:

98%min ^*data from raw suppliers

3-CYANOPHENYLGLYOXAL 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-(2-Oxo-acetyl)-benzonitrile

There total 1 articles about 3-(2-Oxo-acetyl)-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:

3-acethylbenzonitrile (6136-68-1) → 3-(2-oxoacetyl)benzonitrile (105802-54-8)

Guidance literature:

With selenium(IV) oxide;

DOI:10.1039/cc9960001249

Reference yield: 52.0%

α-aminoacetamide hydrochloride + 3-(2-oxoacetyl)benzonitrile (105802-54-8) → 3-(6-oxo-1,6-dihydro-pyridazin-3-yl)-benzonitrile

Guidance literature:

With sodium hydroxide; In methanol; water; at -20 - 20 ℃; for 3h;

DOI:10.3390/molecules24061173

Reference yield:

3-(2-oxoacetyl)benzonitrile (105802-54-8) → C22H14FN5O

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydroxide / water; methanol / 3 h / -20 - 20 °C

2.1: sodium hydride / mineral oil; N,N-dimethyl-formamide; tetrahydrofuran / 0.5 h / 0 °C

2.2: 12 h / 20 °C

With sodium hydride; sodium hydroxide; In tetrahydrofuran; methanol; water; N,N-dimethyl-formamide; mineral oil;

DOI:10.3390/molecules24061173

upstream raw materials:

3-acethylbenzonitrile

Downstream raw materials:

(E)-3-(4-oxo-4-phenylbut-2-enoyl)benzonitrile

Refernces

• 1、 Edlin, Christopher D.,Faulkner, Stephen,Parker, David,Wilkinson, Matthew P.. "An efficient metal-templated route to C-functionalised derivatives of [12]aneN4". . p. 1249 - 1250. Retrieved 2007/10/03.