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(α,α,α-Trifluor-4-tolyl)essigsaeure
2-(4-(TRIFLUOROMETHYL)PHENYL)ACETIC ACID · AKOS BBS-00006832 · RARECHEM AL BO 0136 · TIMTEC-BB SBB000434 · TrifluoroMethyl on acid · 4-(Trifluoromethyl)Phenylaceti · 2-(4-(Trifluoromethyl)Phenyl)Acet · (A,A,A-TRIFLUORO-P-TOLY)ACETIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 32857-62-8 |
|---|---|
| Summenformel | C9H7F3O2 |
| Durchschnittliche Molmasse | 204,15 g/mol |
| Monoisotopische Masse | 204,03981412 g/mol |
| SMILES | O=C(O)Cc1ccc(C(F)(F)F)cc1 |
| InChIKey | HNORVZDAANCHAY-UHFFFAOYSA-N |
| PubChem CID | 118342 |
| EC No. | 251-263-5 |
| DTXSID | DTXSID40186514 |
| Lokaler Name | (α,α,α-Trifluor-4-tolyl)essigsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 205 |
| LogP (Verteilungskoeffizient) | 2.45 |
| Schmelzpunkt | 82-85 °C(lit.) |
| Siedepunkt | 203°C (rough estimate) |
| Dichte | 1.2815 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 4.01±0.10(Predicted) |
| Aggregatzustand | Crystals or Crystalline Powder |
| Farbe | White to very pale yellow |
| BRN | 2267687 |
| InChI | 1S/C9H7F3O2/c10-9(11,12)7-3-1-6(2-4-7)5-8(13)14/h1-4H,5H2,(H,13,14) |
| InChIKey | HNORVZDAANCHAY-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1ccc(cc1)C(F)(F)F |
| CAS Datenbank | 32857-62-8(CAS DataBase Reference) |
| NIST chemische Informationen | («ALPHA»,«alpha»,«alpha»-trifluoro-p-tolyl)-acetic acid(32857-62-8) |
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) | 26-37/39-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Trifluoromethyl)benzeneacetic Acid is an intermediate used to synthesize PPARγ/δ dual agonists via solid-Phase parallel synthesis. It was also used to prepare heterocyclic xanthine derivatives as highly potent and selective human A2B adenosine receptor antagonists.