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4-Nitro-3-(trifluormethyl)anilin
FlutaMide Related CoMpound A · 5-AMINO-2-NITROBENZOTRIFLUORIDE · 4-NITRO-3-(TRIFLUOROMETHYL)ANILINE · FLU-1 · 4-Nitro-α,α,α · TIMTEC-BB SBB006652 · Flutamide Impurity A · Nilutamide Impurity 3
Identifikatoren & physikalische Daten
| CAS No. | 393-11-3 |
|---|---|
| Summenformel | C7H5F3N2O2 |
| Durchschnittliche Molmasse | 206,12 g/mol |
| Monoisotopische Masse | 206,03031206 g/mol |
| SMILES | Nc1ccc([N+](=O)[O-])c(C(F)(F)F)c1 |
| InChIKey | UTKUVRNVYFTEHF-UHFFFAOYSA-N |
| PubChem CID | 94955 |
| ChEMBL | CHEMBL3186805 |
| EC No. | 206-884-6 |
| DTXSID | DTXSID7057731 |
| Lokaler Name | 4-Nitro-3-(trifluormethyl)anilin |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 71,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 226 |
| PFAS | PFAS -> PFAS identified in REACH Regulation EC No. 1272/2008 |
| Schmelzpunkt | 125-129 °C (lit.) |
| Siedepunkt | 326.4±42.0 °C(Predicted) |
| Dichte | 1.4711 (estimate) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | -0.22±0.10(Predicted) |
| Farbe | Yellow to Orange-Yellow |
| BRN | 2650702 |
| InChI | InChI=1S/C7H5F3N2O2/c8-7(9,10)5-3-4(11)1-2-6(5)12(13)14/h1-3H,11H2 |
| InChIKey | UTKUVRNVYFTEHF-UHFFFAOYSA-N |
| SMILES | C1(N)=CC=C([N+]([O-])=O)C(C(F)(F)F)=C1 |
| CAS Datenbank | 393-11-3(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Amino-2-nitrobenzotrifluoride(393-11-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 1.2% (1 of 81) of reports.DangerH301 (38.3%): Toxic if swallowed [Danger Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 81 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 25-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/21854Benzenamine, 4-nitro-3-(trifluoromethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Acute Tox. 3 (38.3%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 29214200 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
4-Nitro-3-trifluoromethyl aniline is an organic intermediate, which can be used to prepare 4-bromo-2-nitrotrifluorotoluene, an intermediate of medicine and optical waveguide materials, and flutamide, a non steroidal anti androgen drug.
Verwenden
A metabolite of Flutamide (FLU-1 or M2).