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2,4,5-Trifluorobenzonitrile
3-flurophenol · 2,4,5-TRIFLUOROBENZONITRILE · 2，4，5-trifluorobenzoinitrile · Benzonitrile, 2,4,5-trifluoro- · 2,4,5-Trifluorobenzonitrile99% · 2,4,5-Trifluorobenzonitrile 99% · 2,4,5-Trifluorobenzonitrile, 98+%
Identifikatoren & physikalische Daten
| CAS No. | 98349-22-5 |
|---|---|
| Summenformel | C7H2F3N |
| Durchschnittliche Molmasse | 157,09 g/mol |
| Monoisotopische Masse | 157,01393372 g/mol |
| SMILES | N#Cc1cc(F)c(F)cc1F |
| InChIKey | DLKNOGQOOZFICZ-UHFFFAOYSA-N |
| PubChem CID | 593813 |
| EC No. | 619-339-6 |
| DTXSID | DTXSID50344002 |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 23,8 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 185 |
| Siedepunkt | 168-170 °C |
| Dichte | 1.373 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.4736(lit.) |
| Flammpunkt | 182 °F |
| Lagerbedingungen | Store at room temperature |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Light yellow to Light orange |
| Wichte | 1.373 |
| BRN | 5427045 |
| InChI | 1S/C7H2F3N/c8-5-2-7(10)6(9)1-4(5)3-11/h1-2H |
| InChIKey | DLKNOGQOOZFICZ-UHFFFAOYSA-N |
| SMILES | Fc1cc(F)c(cc1F)C#N |
| CAS Datenbank | 98349-22-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (33.3%): 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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 3 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 3276 |
| Zollcode | 29269090 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xn,T,Xi |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 36/37/39-26-36-36/37-23-9 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
2,4,5-Trifluorobenzonitrile can be used as pairs of pseudopure states for 4- and 5-qubit NMR systems.