4-(Trifluoromethoxy)benzoic acid Chemical Properties

Melting point:

150-154 °C(lit.)

Boiling point:

203°C (rough estimate)

Density 

1.4251 (estimate)

storage temp. 

Sealed in dry,Room Temperature

solubility 

Chloroform, Methanol

form 

Powder

pka

3.85±0.10(Predicted)

color 

White to cream

BRN 

977356

InChI

InChI=1S/C8H5F3O3/c9-8(10,11)14-6-3-1-5(2-4-6)7(12)13/h1-4H,(H,12,13)

InChIKey

RATSANVPHHXDCT-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

330-12-1(CAS DataBase Reference)

NIST Chemistry Reference

4-(Trifluoromethoxy)benzoic acid(330-12-1)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36-37/39

WGK Germany 

3

HazardClass 

IRRITANT

HS Code 

29189900

MSDS

• Language:English Provider:4-(Trifluoromethoxy)benzoic acid
• Language:English Provider:ACROS
• Language:English Provider:SigmaAldrich
• Language:English Provider:ALFA

4-(Trifluoromethoxy)benzoic acid Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Uses

4-(Trifluoromethoxy)benzoic Acid is a substituted benzoic acid used in the preparation of a various biologically active compounds such as antifungal and antimalarial agents.

General Description

Kinetics of internal acyl migration and hydrolysis of the synthetic β-1-O-acyl-D-glucopyranuronates of 2-, 3-, and 4-(trifluoromethyl)benzoic acids in phosphate buffer was studied.

Synthesis

Synthesis of 4-(trifluoromethoxy)benzoic acid: 4-(trifluoromethoxy)benzonitrile (4 g, 21.4 mmol) was dissolved in acetic acid (12 mL), and water (12 mL) and concentrated sulfuric acid (12 mL) were added sequentially. The reaction mixture was stirred and reacted at 120 °C overnight. Upon completion of the reaction, water (100 mL) was added to the mixture and the aqueous phase was extracted with ethyl acetate (3 x 100 mL). The organic phases were combined, dried with anhydrous sodium sulfate and concentrated under reduced pressure to give the title compound 4-(trifluoromethoxy)benzoic acid (4.8 g, 98% yield) as a white solid.

References

[1] Patent: US2007/270434, 2007, A1. Location in patent: Page/Page column 16-17

4-(Trifluoromethoxy)benzoic acid(330-12-1)Related Product Information

• 4-(Trifluoromethoxy)aniline
• Trimethyl phosphite
• 2-(Trifluoromethyl)benzoic acid
• 4-(Trifluoromethyl)benzoic acid
• 3-(Trifluoromethoxy)aniline
• 2-(Trifluoromethoxy)aniline
• 4-(Trifluoromethoxy)benzaldehyde
• p-Anisidine
• 4-Methoxybenzoic acid
• p-Trifluoromethoxy phenol
• 4-(Trifluoromethoxy)chlorobenzene
• (Trifluoromethoxy)benzene
• Anisole
• 4'-(Trifluoromethoxy)acetophenone
• 4-Aminobenzotrifluoride
• 4-Trifluoromethylphenol
• 4-(Trifluoromethoxy)benzyl chloride
• 4-(Trifluoromethyl)phenylacetic acid