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2,4-Dichloro-1,3-dinitro-5-(trifluoromethyl)benzene
2,4-DICHLORO-1,3-DINITRO-5-(TRIFLUOROMETHYL)BENZENE · 2,4-Dichloro-3,5-din · Dichloro-3,5-dinitrobenzotriflu · 2,4-Dichloro-3,5-nitrobenzotrifluoride · 2,4-Chloro-3,5-dinitrobenzotrifluoride · 2,4-DICHLORO-3,5-DINITROBENZOTRIFLUORIDE · 2,4-Dichloro-3,5-dinitrobenzotrifluoride98% · 2,4-Dichloro-3,5-dinitrobenzotrifluoride>2,4-Dichloro-3,5-dinitrobenzotrifluoride 98%
Identifikatoren & physikalische Daten
| CAS No. | 29091-09-6 |
|---|---|
| Summenformel | C7HCl2F3N2O4 |
| Durchschnittliche Molmasse | 304,99 g/mol |
| Monoisotopische Masse | 303,92654653 g/mol |
| SMILES | O=[N+]([O-])c1cc(C(F)(F)F)c(Cl)c([N+](=O)[O-])c1Cl |
| InChIKey | DPQYRXNRGNLPFC-UHFFFAOYSA-N |
| PubChem CID | 94398 |
| ChEMBL | CHEMBL3185425 |
| EC No. | 249-420-8 |
| DTXSID | DTXSID7044639 |
Chemische & physikalische Eigenschaften
| XLogP | 3,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 91,6 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 7 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 18 |
| Formalladung | 0 |
| Komplexität | 356 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| Schmelzpunkt | 76-78°C |
| Siedepunkt | 291-294°C |
| Dichte | 1.788±0.06 g/cm3(Predicted) |
| Dampfdruck | 0.113Pa at 25℃ |
| Flammpunkt | >110°C |
| Lagerbedingungen | -20°C Freezer |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | Light Yellow |
| BRN | 2062037 |
| InChI | InChI=1S/C7HCl2F3N2O4/c8-4-2(7(10,11)12)1-3(13(15)16)5(9)6(4)14(17)18/h1H |
| InChIKey | DPQYRXNRGNLPFC-UHFFFAOYSA-N |
| SMILES | C1([N+]([O-])=O)=CC(C(F)(F)F)=C(Cl)C([N+]([O-])=O)=C1Cl |
| LogP (Verteilungskoeffizient) | 3.88 |
| CAS Datenbank | 29091-09-6(CAS DataBase Reference) |
| EPA chemische Informationen | 2,4-Dichloro-3,5-dinitrobenzotrifluoride (29091-09-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (99.1%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P273, P280, P302+P352, P321, P332+P317, P362+P364, P391, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 111 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 2,4-dichloro-1,3-dinitro-5-(trifluoromethyl)-Status: Active Update: 24-01-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/12251 |
| Hazard Classes and Categories | Skin Irrit. 2 (99.1%) |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29049090 |
| R-Sätze (R) | 20/21/22-36/37/38-22-50/53 |
| Gefahrensymbole | Xi,T,Xn |
| hazard_note | Irritant/Harmful |
| Sicherheitshinweise (S) | 26-36/37/39-57-36/37 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
2,4-Dichloro-3,5-dinitrobenzotrifluoride is a reagent used in the synthesis of kinesin spindle protein inhibitors. Potential use as an alternative to neurotoxic MT inhibitors.