4-Fluorophthalic acid Chemical Properties

Melting point:

154-158℃

Boiling point:

377.2±27.0 °C(Predicted)

Density 

1.551±0.06 g/cm3(Predicted)

storage temp. 

Sealed in dry,Room Temperature

solubility 

DMSO (Slightly), Methanol (Slightly)

pka

2.91±0.10(Predicted)

form 

Solid

color 

White to Off-White

Water Solubility 

Insoluble in water.

Stability:

Hygroscopic

InChI

InChI=1S/C8H5FO4/c9-4-1-2-5(7(10)11)6(3-4)8(12)13/h1-3H,(H,10,11)(H,12,13)

InChIKey

OMCXTFVBNCFZMY-UHFFFAOYSA-N

SMILES

C1(C(O)=O)=CC=C(F)C=C1C(O)=O

CAS DataBase Reference

320-97-8(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-37

Hazard Note 

Irritant

HS Code 

29173990

4-Fluorophthalic acid Usage And Synthesis

Uses

4-Fluorophthalic acid is used as a pharmaceutical intermediate.

Synthesis

Preparation of B: 4-fluoro-1,2-dimethylbenzene A (50.0 g, 402.7 mmol) was dissolved in 150 mL of water/tert-butanol (70/30, v/v) mixed solvent with an excess of KMnO4 (400 g, 2.54 mol). After the reaction mixture was refluxed overnight, EtOH (900 mL) was added to quench the unreacted KMnO4, followed by distillation to remove the alcohol. The resulting brown suspension was filtered through a diatomaceous earth pad and the filtrate was concentrated and acidified with concentrated HCl. The product was collected by filtration, the aqueous phase was extracted with EtOAc and the organic phase was dried with Na2SO4. After evaporation of the solvent under reduced pressure, a white solid B (70.0 g, 94% yield) was obtained.1H-NMR (400 MHz, DMSO-d6): δ 7.39 (m, 1H), 7.63 (br s, 1H), 7.99 (br s, 1H).

References

[1] Patent: WO2008/151211, 2008, A1. Location in patent: Page/Page column 54
[2] Australian Journal of Chemistry, 1976, vol. 29, p. 2571 - 2581

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