3,5-Bis(trifluoromethyl)benzoic acid

CAS NO.：725-89-3
Empirical Formula: C9H4F6O2
Molecular Weight: 258.12
MDL number: MFCD00000388
EINECS: 211-970-1
SAFETY DATA SHEET (SDS)
Update Date: 2024-09-04 16:41:41

What is 3,5-Bis(trifluoromethyl)benzoic acid?

Chemical properties

white to light yellow crystal powder

The Uses of 3,5-Bis(trifluoromethyl)benzoic acid

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.

What are the applications of 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.

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

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)
CAS DataBase Reference	725-89-3(CAS DataBase Reference)
NIST Chemistry Reference	3,5-Bis(trifluoromethyl)benzoic acid(725-89-3)

Safety information for 3,5-Bis(trifluoromethyl)benzoic acid

Signal word	Warning
Pictogram(s)	Exclamation Mark Irritant GHS07
GHS Hazard Statements	H315:Skin corrosion/irritation H319:Serious eye damage/eye irritation H335:Specific target organ toxicity, single exposure;Respiratory tract irritation
Precautionary Statement Codes	P261:Avoid breathing dust/fume/gas/mist/vapours/spray. P264:Wash hands thoroughly after handling. P264:Wash skin thouroughly after handling. P271:Use only outdoors or in a well-ventilated area. P280:Wear protective gloves/protective clothing/eye protection/face protection. P302+P352:IF ON SKIN: wash with plenty of soap and water. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.