2-ACETYLBENZENECARBONITRILE Chemical Properties

Melting point:

46-48°C

Boiling point:

264.27°C (rough estimate)

Density 

1.1555 (rough estimate)

refractive index 

1.4500 (estimate)

storage temp. 

Inert atmosphere,Room Temperature

form 

solid

color 

Off-white to light yellow

CAS DataBase Reference

91054-33-0(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xn

Risk Statements 

20/21/22-36/37/38-22

Safety Statements 

26-36/37/39

RIDADR 

3439

HazardClass 

IRRITANT

HS Code 

2926907090

2-ACETYLBENZENECARBONITRILE Usage And Synthesis

Synthesis

Under argon protection, NiCl2-6H2O (0.05 mmol, 11.9 mg), dppf (0.06 mmol, 33.3 mg), Zn (0.2 mmol, 13.0 mg), DMAP (1.0 mmol, 122.2 mg), Zn(CN)2 (0.8 mmol, 93.9 mg), o-chloroacetophenone (1.0 mmol, 140.6 mg) and acetonitrile (5.0 mL) were added to a 25.0 mL sealed tube. The reaction mixture was placed in an oil bath at 60°C for 6 hours. After completion of the reaction, it was cooled to room temperature and the reaction solution was filtered directly through a short silica gel column and washed with dichloromethane. The filtrate was concentrated and purified by silica gel column chromatography (wet sampling was used to avoid sample loss). The eluent ratio was petroleum ether/ethyl acetate=20:1, and 117.2 mg of 2-acetylbenzonitrile was obtained as a white solid with 88% yield, and the 1H NMR showed a purity of more than 98%.

References

[1] Organic Letters, 2017, vol. 19, # 8, p. 2118 - 2121
[2] Patent: CN108623495, 2018, A. Location in patent: Paragraph 0043; 0045; 0139-0141

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