3-Fluoro-4-methylbenzonitrile Chemical Properties

Melting point:

47-51 °C

Boiling point:

204°C

Density 

1.11±0.1 g/cm3(Predicted)

Flash point:

182 °F

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

form 

powder to crystal

color 

White to Orange to Green

BRN 

7700177

InChI

InChI=1S/C8H6FN/c1-6-2-3-7(5-10)4-8(6)9/h2-4H,1H3

InChIKey

KUQQONVKIURIQU-UHFFFAOYSA-N

SMILES

C(#N)C1=CC=C(C)C(F)=C1

CAS DataBase Reference

170572-49-3(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi,T

Risk Statements 

41

Safety Statements 

26-39

RIDADR 

3276

WGK Germany 

3

Hazard Note 

Toxic

HazardClass 

6.1

PackingGroup 

III

HS Code 

29269090

MSDS

• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

3-Fluoro-4-methylbenzonitrile Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Uses

3-Fluoro-4-methylbenzonitrile is a nitrile derivative that can be used as a pharmaceutical intermediate.

Synthesis

General procedure for the synthesis of 3-fluoro-4-methylbenzonitrile from methyl 2-(4-cyano-2-fluorophenyl)acetate: 1.0 g of methyl 2-(4-cyano-2-fluorophenyl)acetate was added to a 50 mL four-necked flask, followed by the addition of 0.19 g of water, 1.15 g of 95% anhydrous calcium chloride and 15 g of N,N-dimethylacetamide. The mixture was stirred and heated to 140°C to 145°C and the reaction was carried out for 20 to 24 hours (the progress of the reaction was monitored by HPLC to ensure >99% conversion). Upon completion of the reaction, the mixture was cooled to 60°C to 70°C and subsequently concentrated under reduced pressure. Finally, the product was purified by column chromatography to afford 0.62 g of 3-fluoro-4-methylbenzonitrile as a light yellow solid in 89.0% yield.

References

[1] Patent: CN107673994, 2018, A. Location in patent: Paragraph 0063; 0064; 0065

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