3,4-Difluorobenzoic acid Chemical Properties

Melting point:

120-122 °C(lit.)

Boiling point:

257.0±20.0 °C(Predicted)

Density 

1.3486 (estimate)

storage temp. 

Sealed in dry,Room Temperature

solubility 

Chloroform (Slightly), Methanol (Slightly)

pka

3.80±0.10(Predicted)

form 

Solid

color 

White

Water Solubility 

slightly soluble in cold water

BRN 

2085848

InChI

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

InChIKey

FPENCTDAQQQKNY-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

455-86-7(CAS DataBase Reference)

NIST Chemistry Reference

3,4-Difluorobenzoic acid(455-86-7)

EPA Substance Registry System

Benzoic acid, 3,4-difluoro- (455-86-7)

Safety Information

Hazard Codes 

Xn

Risk Statements 

22-36/37/38

Safety Statements 

26-37/39

WGK Germany 

3

TSCA 

TSCA listed

HS Code 

29163900

Storage Class

11 - Combustible Solids

Hazard Classifications

Eye Irrit. 2
Skin Irrit. 2

MSDS

• Language:English Provider:3,4-Difluorobenzoic acid
• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

3,4-Difluorobenzoic acid Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Uses

3,4-Difluoro-benzoic Acid is a useful synthetic intermediate. It is used to synthesize 2-arylbenzimidazole derivatives as melanin-concentrating hormone receptor 1 (MCH-R1) antagonists.

General Description

Ultra-trace determination of 3,4-difluorobenzoic acid in aqueous reservoir fluids has been reported using solid-phase extraction in combination with GC-MS.

Synthesis

Example 5: Synthesis of 3,4-difluorobenzoic acid. In a 100 mL jacketed reactor, 200 mL of acetic acid, 0.05 g of manganese(II) acetate, 1.91 g of sulfuric acid, and 14.1 g of 3,4-difluorotoluene were added sequentially. The reaction mixture was cooled to 16°C, followed by the slow passage of 4.0 g of ozone over 60 min. Upon completion of the ozonolysis reaction, the reaction system was purged with nitrogen to remove residual ozone. HPLC or GC analysis of the reaction mixture showed that the residue of 3,4-difluorotoluene was <0.1%; the yield of 3,4-difluorobenzoic acid was 98%.

References

[1] Patent: US2003/216577, 2003, A1. Location in patent: Page/Page column 4

3,4-Difluorobenzoic acid(455-86-7)Related Product Information

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