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: 2025-01-27 09:38:02
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 |
3,5-Bis(trifluoromethyl)benzoic acid manufacturer
New Products
3-Iodophenylacetic acid 3-Pyridineacetonitrile, α-hydroxy- 2-Propanamine, 1-chloro-, hydrochloride (9CI) 3-(hexyloxy)-4-(pyridin-3-yl)-1,2,5-thiadiazole 2-Hexyn-1-ol Dibenzo-18-crown-6 Nickel(II) perchlorate hexahydrate, 98% 4-Bromophenylacetonitrile, 95% 3-Bromo-4-fluoroaniline, 97% Sodium tetraborate decahydrate, 98% Palladium(II) acetate, trimer, Pd 99% 4-Bromo-2-chlorotoluene, 97% N N Dimethylformamide Dimethyl Acetal (Dmf Dma) 2,3-Dichloro Benzoyl Cyanide [Side Chain] Bis(2-Chloroethyl) Amine Hydrochloride L-Glutamic Acid Diethyl Ester Hydrochloride 5-(Difluoromethoxy)-2-Mercaptobenzimidazole 1-Ethyl-3-(3-Dimethylaminopropyl)-Carbodiimide Hydrochloride [EDC Hcl] 1,4-Napthoquinone Bromoiodomethane Sodium Bicarbonate Methylene Dichloride (MDC) Ethyl Acetate Indole-3-Carbinol (I3C)Related products of tetrahydrofuran
You may like
-
725-89-3 98+View Details
725-89-3 -
3,5-Bis(trifluoromethyl)benzoic Acid CAS 725-89-3View Details
725-89-3 -
3,5-Bis(trifluoromethyl)benzoic acid CAS 725-89-3View Details
725-89-3 -
17604-74-9 3-Pyridineacetonitrile, α-hydroxy- 98+View Details
17604-74-9 -
Cyclohexane, (2-propynyloxy)- 67967-07-1 98+View Details
67967-07-1 -
2-Propanamine, 1-chloro-, hydrochloride (9CI) 98+View Details
5968-21-8 -
3-Iodophenylacetic acid 1878-69-9 98+View Details
1878-69-9 -
132945-75-6 (S)-1-Boc-3-methanesulfonyloxy-pyrrolidine 98+View Details
132945-75-6
Statement: All products displayed on this website are only used for non medical purposes such as industrial applications or scientific research, and cannot be used for clinical diagnosis or treatment of humans or animals. They are not medicinal or edible.