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3-(Trifluormethoxy)anilin
3-(Trifluoromethoxy)benzenamine · uoromethoxy)aniL · BUTTPARK 44\03-14 · TIMTEC-BB SBB006603 · 3-(Trifluormethoxy)anilin · M-(TRIFLUOROMETHOXY)ANILINE · 3-(TRIFLUOROMETHOXY)ANILINE · α,α,α-Trifluoro-m-anisidine
Identifikatoren & physikalische Daten
| CAS No. | 1535-73-5 |
|---|---|
| Summenformel | C7H6F3NO |
| Durchschnittliche Molmasse | 177,12 g/mol |
| Monoisotopische Masse | 177,04014847 g/mol |
| SMILES | Nc1cccc(OC(F)(F)F)c1 |
| InChIKey | SADHVOSOZBAAGL-UHFFFAOYSA-N |
| PubChem CID | 73753 |
| EC No. | 216-256-3 |
| DTXSID | DTXSID60165341 |
| Lokaler Name | 3-(Trifluormethoxy)anilin |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 148 |
| SpringerMaterials Properties | Chemical shift |
| Siedepunkt | 72-73 °C8 mm Hg(lit.) |
| Dichte | 1.325 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.466(lit.) |
| Flammpunkt | 185 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Chloroform (Slightly), Ethyl Acetate (Slightly)Not miscible or difficult to mix in water. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 3.36±0.10(Predicted) |
| Wichte | 1.325 |
| Farbe | Clear yellow to orange |
| BRN | 776921 |
| InChI | InChI=1S/C7H6F3NO/c8-7(9,10)12-6-3-1-2-5(11)4-6/h1-4H,11H2 |
| InChIKey | SADHVOSOZBAAGL-UHFFFAOYSA-N |
| SMILES | C1(N)=CC=CC(OC(F)(F)F)=C1 |
| CAS Datenbank | 1535-73-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P260, P261, P264, P264+P265, P270, P271, P280, 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 48 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. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | 2810 |
| Zollcode | 29222900 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn,T,Xi |
| hazard_note | Toxic |
| Sicherheitshinweise (S) | 26-27-36/37/39-36 |
| Gefahrenklasse | 6.1Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
3-(Trifluoromethoxy)aniline is reactant in the synthesis of pyrazolone-quinazolone hybrids as human hydroxyphenylpyruvate dioxygenase inhibitors which is a potential treatment for type I tyrosinemia.