2-Acetylbenzonitrile

Base Information

• Chemical Name: 2-Acetylbenzonitrile
• CAS No.: 91054-33-0
• Molecular Formula: C9H7NO
• Molecular Weight: 145.161
• Hs Code.: 2926909090
• European Community (EC) Number: 812-583-6
• DSSTox Substance ID: DTXSID70919993
• Nikkaji Number: J893.156I
• Wikidata: Q72434780
• Mol file: 91054-33-0.mol

Synonyms:2-acetylbenzonitrile;91054-33-0;2-acetylbenzenecarbonitrile;2-Acetyl-benzonitrile;Benzonitrile, acetyl-;C9H7NO;MFCD00272571;2-Acetyl benzene carbonitrile;o-cyanoacetophenone;2'-cyanoacetophenone;SCHEMBL180961;DTXSID70919993;UZSGWJQJDLCCFN-UHFFFAOYSA-N;AKOS005069845;2-acetylbenzenecarbonitrile, AldrichCPR;CS-W005120;SB39827;SY012002;AM20060991;FT-0610973;EN300-93628;1T-0269;A843708;AE-562/43459667;J-507710;Z1201620078

Chemical Property of 2-Acetylbenzonitrile

Chemical Property:

• Vapor Pressure: 0.00286mmHg at 25°C
• Melting Point: 46-48°C
• Refractive Index: 1.539
• Boiling Point: 285.1 °C at 760 mmHg
• Flash Point: 126.2 °C
• PSA: 40.86000
• Density: 1.11g/cm³
• LogP: 1.76088
• Storage Temp.: Inert atmosphere,Room Temperature
• XLogP3: 1.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 145.052763847
• Heavy Atom Count: 11
• Complexity: 201

Purity/Quality:

97% ^*data from raw suppliers

2-Acetylbenzenecarbonitrile ^*data from reagent suppliers

Safty Information:

• Pictogram(s): R20/21/22:; R36/37/38:
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38-22
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)C1=CC=CC=C1C#N

Technology Process of 2-Acetylbenzonitrile

There total 21 articles about 2-Acetylbenzonitrile 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: 82.0%

o-ethylbenzonitrile (34136-59-9) → 2-acetylbenzonitrile (91054-33-0)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); water; In acetonitrile; at 80 ℃; for 4h; Reagent/catalyst;

DOI:10.1002/ejoc.201800240

Reference yield: 81.0%

o-ethylbenzonitrile (34136-59-9) → 2-(α-bromoethyl)benzonitrile (40603-95-0) + 2-acetylbenzonitrile (91054-33-0)

Guidance literature:

With N-Bromosuccinimide; 2,2'-azobis(isobutyronitrile); water; In acetonitrile; at 80 ℃; for 3h;

DOI:10.1002/ejoc.201800240

Reference yield: 78.0%

2-bromophenyl methyl ketone (2142-69-0) + copper(l) cyanide → 2,3-dihydro-3-methylidene-1H-isoindol-1-one (19222-23-2) + 2-acetylbenzonitrile (91054-33-0)

Guidance literature:

In water; N,N-dimethyl-formamide; tert-butyl alcohol; at 100 ℃; for 24h; Solvent; Temperature; Inert atmosphere;

DOI:10.1002/chem.202003209

upstream raw materials:

1-(o-Cyanophenyl)-1-pentanone

2-(1-Butoxy-vinyl)-benzonitrile

o-cyanobromobenzene

acetyl chloride

Downstream raw materials:

2-acetyl-benzoic acid amide

4-Methoxy-2'-cyan-chalkon

2-Methyl-2'-cyan-chalkon

2-cyanobenzoic acid