3-METHYL-4-NITROBENZONITRILE Chemical Properties

Melting point:

81-83°C

Boiling point:

322.2±30.0 °C(Predicted)

Density 

1.26±0.1 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

Appearance

White to light brown Solid

Water Solubility 

Insoluble in water

BRN 

2443778

CAS DataBase Reference

96784-54-2(CAS DataBase Reference)

Safety Information

Hazard Codes 

T,Xi

Risk Statements 

20/21/22-36/37/38

Safety Statements 

26-36/37/39-45-36

RIDADR 

3439

Hazard Note 

Toxic

HazardClass 

6.1

PackingGroup 

III

HS Code 

2926907090

MSDS

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3-METHYL-4-NITROBENZONITRILE Usage And Synthesis

Uses

3-Methyl-4-nitrobenzonitrile is used to produce 4-amino-3-methyl-benzonitrile.

Synthesis

General procedure for the synthesis of 3-methyl-4-nitrobenzonitrile from 3-methyl-4-nitrobenzamide: 3-methyl-4-nitrobenzamide (5 g, 28 mmol) was dissolved in 300 ml of toluene under stirring conditions, followed by the slow addition of phosphorus oxychloride (POCl3, 22 g, 140 mmol). After the addition was completed, the reaction mixture was heated to reflux for 24 hours. Upon completion of the reaction, the mixture was carefully poured into ice water and extracted three times with ethyl acetate. The organic phases were combined, dried with anhydrous sodium sulfate, filtered and concentrated under reduced pressure. Finally, the residue was purified by ethanol recrystallization to afford the target product 3-methyl-4-nitrobenzonitrile (3.2 g, 70% yield).

References

[1] Patent: WO2014/172871, 2014, A1. Location in patent: Page/Page column 88
[2] Justus Liebigs Annalen der Chemie, 1867, vol. 144, p. 182
[3] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1973, p. 2940 - 2948
[4] Patent: US5034410, 1991, A

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