3,5-Bis(trifluoromethyl)benzoic acid Chemical Properties

Melting point:

142-143 °C(lit.)

Boiling point:

223.9±40.0 °C(Predicted)

Density 

1,42 g/cm³

storage temp. 

Sealed in dry,Room Temperature

solubility 

DMSO, Methanol

form 

Solid

pka

3.34±0.10(Predicted)

color 

White to Off-White

Water Solubility 

Slightly soluble in water.

BRN 

2058600

InChI

InChI=1S/C9H4F6O2/c10-8(11,12)5-1-4(7(16)17)2-6(3-5)9(13,14)15/h1-3H,(H,16,17)

InChIKey

HVFQJWGYVXKLTE-UHFFFAOYSA-N

SMILES

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

CAS DataBase Reference

725-89-3(CAS DataBase Reference)

NIST Chemistry Reference

3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)

Safety Information

Hazard Codes 

Xi

Risk Statements 

36/37/38

Safety Statements 

26-36-37/39

WGK Germany 

3

RTECS 

DG4448020

HazardClass 

IRRITANT

HS Code 

29163990

MSDS

• Language:English Provider:3,5-Di(trifluoromethyl)benzoic acid
• Language:English Provider:SigmaAldrich
• Language:English Provider:ACROS
• Language:English Provider:ALFA

3,5-Bis(trifluoromethyl)benzoic acid Usage And Synthesis

Chemical Properties

white to light yellow crystal powder

Uses

3,5-Bis(trifluoromethyl)benzoic acid is a useful synthetic intermediate, and is a derivative of Benzoic acid (B203900). 3,5-Bis(trifluoromethyl)benzoic acid has also been identified as a major metabolite of a series of 3,5-bis(trifluoromethyl)benzyl ethers in vitro, and is hypothesized to result via oxidation of the benzylic position.

Application

3,5-bis(trifluoromethyl)benzoic acid is an intermediate in synthesizing pharmaceutical compounds, which are substance P (neurokinin-1) receptor antagonists. In particular, such compounds are substance P (neurokinin-1) receptor antagonists, which are helpful, e.g., in treating inflammatory diseases, psychiatric disorders, and emesis.

Synthesis Reference(s)

The Journal of Organic Chemistry, 68, p. 3695, 2003 DOI: 10.1021/jo026903n

General Description

3,5-Bis(trifluoromethyl)benzoic acid is a significant metabolite formed during metabolism of 3,5-bis(trifluoromethyl)benzyl ether via oxidation.

3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)Related Product Information

• o-Toluic acid
• 4-(Trifluoromethyl)benzoic acid
• Folic acid
• p-Toluic acid
• 3-(Trifluoromethyl)benzaldehyde
• Ethyl 2-(Chlorosulfonyl)acetate
• Methyl 4-(bromomethyl)benzoate
• Methyl 4-methylbenzoate
• m-Toluic acid
• (Trifluoromethyl)trimethylsilane
• 3-(Trifluoromethyl)benzoic acid
• 2-Amino-5-bromobenzotrifluoride
• 3,5-Bis(trifluoromethyl)bromobenzene
• 3,5-Bis(trifluoromethyl)benzoyl chloride
• Ascoric Acid
• 3,5-Bis(trifluoromethyl)benzoic acid ethyl ester
• 2,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID,2,5-Bis(trifluoromethyl)benzoic acid 98%,2,5-BIS(TRIFLUOROMETHYL)BENZOIC ACID, 98 %
• 2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID, 98 %,2,6-Bis(trifluoromethyl)benzoic acid 98%,2,6-BIS(TRIFLUOROMETHYL)BENZOIC ACID