HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-(Trifluormethyl)zimtsaeure
(E)-3-(3-(Trifluoromethyl)phenyl)acrylic acid · 3-[3-(TRIFLUOROMETHYL)PHENYL]PROP-2-ENOIC ACID · MTF-CNA · Cinacalcet-27 · TIMTEC-BB SBB000553 · RARECHEM BK HW 0018 · CINMIC ACID IMPURITY · Cinacalcet Impurity 40
Identifikatoren & physikalische Daten
| CAS No. | 779-89-5 |
|---|---|
| Summenformel | C10H7F3O2 |
| Durchschnittliche Molmasse | 216,16 g/mol |
| Monoisotopische Masse | 216,03981395 g/mol |
| SMILES | O=C(O)C=Cc1cccc(C(F)(F)F)c1 |
| InChIKey | KSBWHDDGWSYETA-UHFFFAOYSA-N |
| PubChem CID | 85527 |
| DTXSID | DTXSID8061135 |
| Lokaler Name | 3-(Trifluormethyl)zimtsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 258 |
| Schmelzpunkt | 135-137 °C(lit.) |
| Siedepunkt | 224°C (rough estimate) |
| Dichte | 1.3275 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.25±0.10(Predicted) |
| Farbe | White to Off-White |
| BRN | 1963372 |
| InChI | InChI=1S/C10H7F3O2/c11-10(12,13)8-3-1-2-7(6-8)4-5-9(14)15/h1-6H,(H,14,15) |
| InChIKey | KSBWHDDGWSYETA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C=CC1=CC=CC(C(F)(F)F)=C1 |
| CAS Datenbank | 779-89-5(CAS DataBase Reference) |
| EPA chemische Informationen | 3-[3-(Trifluoromethyl)phenyl]acrylic acid (779-89-5) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-37 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Had sedative hypnotic activity in mice, showing potent inhibition of spontaneous motility.
Verwenden
3-(Trifluoromethyl)cinnamic acid is used in the synthesis of cinacalcet. Cinacalcet is a drug for the control and treatment of secondary hyperparathyroidism (in the dialysis population), primary hyperparathyroidism where the patient may not be a candidate for surgical treatment, and for the treatment of calciphylaxis in patients with end-stage renal disease or in patients on dialysis.