2-METHYL-5-NITROBENZOTRIFLUORIDE Chemical Properties

Melting point:

34-35 °C

Boiling point:

220.5±35.0 °C(Predicted)

Density 

1.357±0.06 g/cm3(Predicted)

storage temp. 

under inert gas (nitrogen or Argon) at 2-8°C

form 

Solid

color 

Off-white

Water Solubility 

Slightly soluble in water.

Sensitive 

Moisture Sensitive

InChI

InChI=1S/C8H6F3NO2/c1-5-2-3-6(12(13)14)4-7(5)8(9,10)11/h2-4H,1H3

InChIKey

SVQCVQCIZWSPPX-UHFFFAOYSA-N

SMILES

C1(C)=CC=C([N+]([O-])=O)C=C1C(F)(F)F

CAS DataBase Reference

89976-12-5(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

20/21/22-36/37/38

Safety Statements 

23-26-36/37/39

Hazard Note 

Harmful

HazardClass 

IRRITANT-HARMFUL

HazardClass 

6.1

HS Code 

2904990090

2-METHYL-5-NITROBENZOTRIFLUORIDE Usage And Synthesis

Chemical Properties

light yellow or crystalline

Uses

Employed as an important intermediate for raw material for organic synthesis, agrochemical, pharmaceutical and dyestuff field

Synthesis

General procedure for the synthesis of 2-methyl-5-nitrobenzotrifluoride from o-toluotrifluoride: 50 g of 2-trifluoromethyltoluene and 250 g of 98% sulfuric acid were added to a 250 mL four-necked flask with stirring and cooled to 10°C. The reaction was carried out over a period of time. 50 g of 65% nitric acid was added slowly and dropwise over a period of about 2 hours to ensure complete reaction. Upon completion of the reaction, the reaction solution was poured into 200 g of crushed ice and layered with 150 mL of dichloromethane. The aqueous phase was extracted once more with 100 mL of dichloromethane and the organic phases were combined. The organic phase was washed sequentially with 80 mL of saturated sodium bicarbonate solution and 50 mL of water. Concentration to dryness gave 62 g of a light yellow oily product in 97% yield. The product did not need further purification and could be used directly in the next reaction.

References

[1] Patent: CN106316864, 2017, A. Location in patent: Paragraph 0049; 0050; 0056; 0057; 0063; 0064

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