HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Phenoxyanilin
M-PHENOXYANILINE · 3-PHENOXYANILINE · Aniline, m-phenoxy- · 3-Phenoxybenzenamine · 3-phenoxy-benzenamin · 3-AMINODIPHENYL ETHER · Benzenamine, 3-phenoxy- · m-Aminophenyl phenyl ether
Identifikatoren & physikalische Daten
| CAS No. | 3586-12-7 |
|---|---|
| Summenformel | C12H11NO |
| Durchschnittliche Molmasse | 185,22 g/mol |
| Monoisotopische Masse | 185,08406397 g/mol |
| SMILES | Nc1cccc(Oc2ccccc2)c1 |
| InChIKey | UCSYVYFGMFODMY-UHFFFAOYSA-N |
| PubChem CID | 77135 |
| ChEMBL | CHEMBL1642683 |
| EC No. | 222-715-9 |
| DTXSID | DTXSID8063092 |
| Lokaler Name | 3-Phenoxyanilin |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 166 |
| Schmelzpunkt | 41-44 °C (lit.) |
| Siedepunkt | 329-330 °C (lit.) |
| Dichte | 1,158 g/cm3 |
| Brechungsindex | 1.1583 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C, protect from light |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 3.87±0.10(Predicted) |
| Löslichkeit | Slightly soluble in water. |
| InChI | 1S/C12H11NO/c13-10-5-4-8-12(9-10)14-11-6-2-1-3-7-11/h1-9H,13H2 |
| InChIKey | UCSYVYFGMFODMY-UHFFFAOYSA-N |
| SMILES | Nc1cccc(Oc2ccccc2)c1 |
| CAS Datenbank | 3586-12-7(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenamine, 3-phenoxy- (3586-12-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]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 44 reports by companies from 4 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 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29222990 |
| R-Sätze (R) | 20/21/22-36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 DermalAcute Tox. 4 InhalationAcute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Phenoxyaniline is used as a reagent to synthesize nipecotic bis(amide) inhibitors of the Rho/MKL1/SRF transcriptional pathway, these compounds are also potential anti-cancer agents. 3-Phenoxyaniline is also used as a reagent to synthesize inhibitors of the Dengue and West Nile virus proteases.