2,3-Difluorobenzoic acid Chemical Properties

Melting point:

163-165 °C (lit.)

Boiling point:

248.1±20.0 °C(Predicted)

Density 

1.3486 (estimate)

storage temp. 

Sealed in dry,Room Temperature

form 

powder to crystal

pka

2.93±0.10(Predicted)

color 

White to Almost white

Water Solubility 

slightly soluble

BRN 

2640781

InChI

InChI=1S/C7H4F2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)

InChIKey

JLZVIWSFUPLSOR-UHFFFAOYSA-N

SMILES

C(O)(=O)C1=CC=CC(F)=C1F

CAS DataBase Reference

4519-39-5(CAS DataBase Reference)

EPA Substance Registry System

Benzoic acid, 2,3-difluoro- (4519-39-5)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38-37/38-36

Safety Statements 

26-37/39

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29163990

MSDS

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

2,3-Difluorobenzoic acid Usage And Synthesis

Chemical Properties

white to off-white powder

Uses

2,3-Difluorobenzoic acid has been used as a tracer for determining the extent of recovery of materials injected into oil wells.

General Description

2,3-Difluorobenzoic acid forms dimers that are stabilized by hydrogen bonds. It is used in pharmaceuticals, pesticides, and liquid crystal material intermediates.

Synthesis

Carbon dioxide gas was passed into a reaction solution containing lithium 2,3-difluorobenzene (CAS:126163-64-2) at a temperature of -65 to -60 °C, ensuring that the molar ratio of carbon dioxide to lithium 2,3-difluorobenzene was 1.5:1. The reaction was maintained at this temperature for 4 hours. Upon completion of the reaction, water was added for hydrolysis at a mass ratio of water to reaction solution of 1.5:1 and the hydrolysis temperature was controlled at 15-20 °C. Subsequently, the organic solvent was removed by heating distillation and the reaction mixture was concentrated. The temperature was adjusted to 20-22 °C and the reaction mixture was acidified with a 10% hydrochloric acid solution with a molar ratio of hydrochloric acid to lithium 2,3-difluorobenzene of 2:1. After acidification, the reaction was kept for 3 hours. The reaction mixture was cooled to 0°C and the crystals formed were collected by diafiltration. The crystals were washed with a buffer solution of pH=2 and subsequently dried to give 2,3-difluorobenzoic acid. The purity of the final product was 99.5% and the yield was 90%.

References

[1] Patent: CN108658759, 2018, A. Location in patent: Paragraph 0032; 0037

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