3-Cyano-5-fluorobenzoic acid Chemical Properties

Melting point:

172-173°C

Boiling point:

317.0±27.0 °C(Predicted)

Density 

1.42±0.1 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

pka

3.30±0.10(Predicted)

Appearance

Off-white to light yellow Solid

Sensitive 

Air Sensitive

Safety Information

Hazard Codes 

T,Xi,Xn

Risk Statements 

22

RIDADR 

2811

HazardClass 

IRRITANT, TOXIC

PackingGroup 

Ⅲ

HS Code 

2926907090

3-Cyano-5-fluorobenzoic acid Usage And Synthesis

Uses

3-Cyano-5-fluorobenzoic Acid is an intermediate used to prepare arylbenzamides as negative allosteric modulators of mGlu5R.

Synthesis

The general procedure for the synthesis of 3-cyano-5-fluorobenzoic acid from methyl 3-chloro-5-cyanobenzoate was as follows: the crude methyl 3-chloro-5-cyanobenzoate was dissolved in 350 mL of methanol at room temperature, 45 mL of 4N sodium hydroxide solution (180 mmol) was added, and the reaction was carried out for 4 hours. Upon completion of the reaction, the solvent was removed by distillation under reduced pressure. The residue was dissolved in ethyl acetate and the organic phase was washed with 5% aqueous hydrochloric acid and saturated saline in turn. Finally, it was purified by silica gel column chromatography to afford 7.0 g (54% yield) of the target product 3-cyano-5-fluorobenzoic acid.

References

[1] Patent: US2003/55085, 2003, A1

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