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2-(Trifluoromethoxy)phenylacetonitrile
2-Triflnoromethoxybenzyl cyanide · 2-(TRIFLUOROMETHOXY)BENZYL CYANIDE · 2-Triflnoromethoxyphenylacetonitrile · 2-(TRIFLUOROMETHOXY)PHENYLACETONITRILE · 1(2-(TRIFLUOROMETHOXY)PHENYL)ACETONITRILE · 2-(Trifluoromethoxy)phenylacetonitrile98% · 2-(2-(trifluoromethoxy)phenyl)acetonitrile · 2-(Trifluoromethoxy)phenylacetonitrile 98%
Identifikatoren & physikalische Daten
| CAS No. | 137218-25-8 |
|---|---|
| Summenformel | C9H6F3NO |
| Durchschnittliche Molmasse | 201,14 g/mol |
| Monoisotopische Masse | 201,04014847 g/mol |
| SMILES | N#CCc1ccccc1OC(F)(F)F |
| InChIKey | OIKWCWVMUBCXJM-UHFFFAOYSA-N |
| PubChem CID | 2777321 |
| EC No. | 642-508-0 |
| DTXSID | DTXSID20380472 |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 33 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 230 |
| Siedepunkt | 222-223 °C(lit.) |
| Dichte | 1.28 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.449(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| Farbe | Colorless to Light yellow |
| InChI | 1S/C9H6F3NO/c10-9(11,12)14-8-4-2-1-3-7(8)5-6-13/h1-4H,5H2 |
| InChIKey | OIKWCWVMUBCXJM-UHFFFAOYSA-N |
| SMILES | FC(F)(F)Oc1ccccc1CC#N |
| CAS Datenbank | 137218-25-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (75%): Toxic if swallowed [Danger Acute toxicity, oral]P260, P261, P262, P264, P264+P265, P270, P271, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P319, P320, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 8 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (75%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 2926907090 |
| R-Sätze (R) | 22-23/24 |
| Gefahrensymbole | T |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
2-Trifluoromethoxyphenylacetonitrile is a useful reactant in stereoselective preparation of β-aminonitriles via pincer-complex catalyzed C-H functionalization of benzyl nitriles with sulfonylimines.