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. |
Computed Descriptors for 3,5-Bis(trifluoromethyl)benzoic acid
| InChIKey | HVFQJWGYVXKLTE-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(C(F)(F)F)=CC(C(F)(F)F)=C1 |
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