HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Fluoro-4-(trifluoromethyl)benzoic acid
RARECHEM AL BO 0852 · à,à,à,3-tetrafluoro-p-toluic acid · 3-Fluoro-4-(trifluoromethyl)benzoic · 3-Fuoro-4-trifluoromethylbenzoic acid · 3-Fluoro-4-(trifluoroMethyl)benzoic aicd · 3-Fluoro-4-(trifluoromethyl)benzoic acid · 3-Fluoro-4-(trifluoromethyl)benzoicAcid>3-Fluoro-4-(trifluoromethyl)benzoicacid98% · Benzoic acid, 3-fluoro-4-(trifluoromethyl)-
Identifikatoren & physikalische Daten
| CAS No. | 115754-21-7 |
|---|---|
| Summenformel | C8H4F4O2 |
| Durchschnittliche Molmasse | 208,11 g/mol |
| Monoisotopische Masse | 208,01474225 g/mol |
| SMILES | O=C(O)c1ccc(C(F)(F)F)c(F)c1 |
| InChIKey | HRIHSNPFVGMAKX-UHFFFAOYSA-N |
| PubChem CID | 688293 |
| EC No. | 624-783-9 |
| DTXSID | DTXSID30350863 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 226 |
| Schmelzpunkt | 174-179 °C (lit.) |
| Siedepunkt | 251℃ |
| Dichte | 1.489 |
| Flammpunkt | 106℃ |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 3.35±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White to Off-White |
| InChI | InChI=1S/C8H4F4O2/c9-6-3-4(7(13)14)1-2-5(6)8(10,11)12/h1-3H,(H,13,14) |
| InChIKey | HRIHSNPFVGMAKX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(C(F)(F)F)C(F)=C1 |
| CAS Datenbank | 115754-21-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Fluoro-4-(trifluoromethyl)benzoic acid serves as a crucial building block in the synthesis of potassium channel openers used for the treatment of epilepsy. The potassium channel openers are synthesised by condensation reactions involving 3-fluoro-4-(trifluoromethyl)benzoic acid and aminopyridine.