4-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID Chemical Properties

Melting point:

121-124 °C (lit.)

Boiling point:

239.0±40.0 °C(Predicted)

Density 

1.4412 (estimate)

storage temp. 

Sealed in dry,Room Temperature

solubility 

soluble in Methanol

pka

3.17±0.36(Predicted)

form 

Needle-Like Crystalline Powder

color 

Slightly yellow

InChI

InChI=1S/C8H4F4O2/c9-4-1-2-5(7(13)14)6(3-4)8(10,11)12/h1-3H,(H,13,14)

InChIKey

JUHPDXOIGLHXTC-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

141179-72-8(CAS DataBase Reference)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29163990

Storage Class

11 - Combustible Solids

Hazard Classifications

Eye Irrit. 2
Skin Irrit. 2
STOT SE 3

MSDS

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

4-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID Usage And Synthesis

Chemical Properties

slightly yellow needle-like crystalline powder

Uses

4-Fluoro-2-(trifluoromethyl)benzoic acid is a substituted benzoic acid derivative. Molecular orbital and empirical methods have been utilized to determine its computed steric and electronic properties.

General Description

4-Fluoro-2-(trifluoromethyl)benzoic acid is a substituted benzoic acid derivative. Molecular orbital and empirical methods have been utilized to determine its computed steric and electronic properties.

Synthesis

Magnesium powder and a small pellet of iodine were added to the reaction flask, which was dried at high temperature, and the reaction system was then nitrogen-protected (air in the reaction system was replaced with nitrogen) through a double-row tube. Anhydrous tetrahydrofuran and 2-bromo-5-fluorobenzotrifluoride were then added to the reaction system under nitrogen atmosphere and the resulting mixture system was heated to reflux in an oil bath and the reaction was stirred at reflux for 2 hours to prepare the corresponding format reagents. The reaction system was cooled to room temperature and then the nitrogen in the reaction system was replaced with the corresponding carbon dioxide and the resulting reaction mixture was stirred and reacted at room temperature overnight. After the reaction, hydrochloric acid was added to the reaction system to acidify the reaction system, the reaction mixture was extracted with ethyl acetate and water, the organic layer was separated and dried, the organic layer was concentrated and the residue was purified by silica gel column chromatography to obtain the target molecule 4-fluoro-2-(trifluoromethyl)benzoic acid.

4-FLUORO-2-(TRIFLUOROMETHYL)BENZOIC ACID(141179-72-8)Related Product Information

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