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(2S)-2-(3,4-Difluorophenyl)oxirane
Ticagrelor Impurity 100 · (S)-2-(3,4-Difluorophenyl)oxirane · (2S)-2-(3,4-Difluorophenyl)oxirane · Oxirane, 2-(3,4-difluorophenyl)-,(2S)- · 2-(((3aR,4R,6R,6aS)-6-(6-(((1R,2S)-2-(3,4-difluorophenyl)cyclopropyl)amino)-2-(propylthio)-9H-purin-9-yl)-2,2-dimethyltetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl)oxy)ethanol
Identifikatoren & physikalische Daten
| CAS No. | 1006376-63-1 |
|---|---|
| Summenformel | C8H6F2O |
| Durchschnittliche Molmasse | 156,13 g/mol |
| Monoisotopische Masse | 156,03867125 g/mol |
| SMILES | Fc1ccc([C@H]2CO2)cc1F |
| InChIKey | UNJRFWWCCAHSRB-MRVPVSSYSA-N |
| PubChem CID | 30070539 |
| EC No. | 600-116-7 |
| DTXSID | DTXSID50652710 |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 12,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 151 |
| Siedepunkt | 186.8±40.0 °C(Predicted) |
| Dichte | 1.335±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | liquid |
| Farbe | Colourless to light yellow |
| InChI | InChI=1S/C8H6F2O/c9-6-2-1-5(3-7(6)10)8-4-11-8/h1-3,8H,4H2/t8-/m1/s1 |
| InChIKey | UNJRFWWCCAHSRB-MRVPVSSYSA-N |
| SMILES | O1C[C@@H]1C1=CC=C(F)C(F)=C1 |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH227 (100%): Combustible liquid [Warning Flammable liquids]P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501 (click each P-code to see the statement)The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 4 (100%) |
| Zollcode | 2932990090 |
Anwendungen & Verwendung
Verwenden
(S)-2-(3,4-Difluorophenyl)oxirane is an impurity of ticagrelor and is used as a standard control.