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3,4,5-Trimethoxyanilin
3,4,5-Trimethoxy · 3,4,5-trimethoxy-benzenamin · 3,4,5-triMethoxybenzenaMine · NSC 37006 · TriMethoxyaniline · 5-Trimethoxyaniline · 3,4,5-TrimethoxyaniL · 4,5-Trimethoxyaniline
Identifikatoren & physikalische Daten
| CAS No. | 24313-88-0 |
|---|---|
| Summenformel | C9H13NO3 |
| Durchschnittliche Molmasse | 183,2 g/mol |
| Monoisotopische Masse | 183,08954328 g/mol |
| SMILES | COc1cc(N)cc(OC)c1OC |
| InChIKey | XEFRNCLPPFDWAC-UHFFFAOYSA-N |
| PubChem CID | 32285 |
| ChEMBL | CHEMBL3814177 |
| EC No. | 246-154-4 |
| DTXSID | DTXSID8066979 |
| Lokaler Name | 3,4,5-Trimethoxyanilin |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 53,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 140 |
| Schmelzpunkt | 110-113 °C (lit.) |
| Siedepunkt | 316.88°C (rough estimate) |
| Dichte | 1.1967 (rough estimate) |
| Brechungsindex | 1.4760 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 4.35±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Off-white to beige-brown, gray, or pink |
| BRN | 642919 |
| InChI | InChI=1S/C9H13NO3/c1-11-7-4-6(10)5-8(12-2)9(7)13-3/h4-5H,10H2,1-3H3 |
| InChIKey | XEFRNCLPPFDWAC-UHFFFAOYSA-N |
| SMILES | C1(N)=CC(OC)=C(OC)C(OC)=C1 |
| CAS Datenbank | 24313-88-0(CAS DataBase Reference) |
| EPA chemische Informationen | 3,4,5-Trimethoxyaniline (24313-88-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (14.3%): 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 49 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (14.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29222900 |
| R-Sätze (R) | 37/38-36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 22-24/25-37/39-26-24-36 |
| Gefahrenklasse | 6.1Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4,5-Trimethoxyaniline is a tri-substituted aniline derivative with sympatholytic activity. It is used in the preparation of a novel class of anticancer agents.