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Methyl-3-aminothiophen-2-carboxylat
METHYL 3-AMINOTHIOPHENE-2-CARBOXYLATE · 3-aminothiophene-2-carboxylate · M3AT2C · AKOS 92421 · ina-5545-2 · Methyl3-am · AKOS B020093 · Methyl 3-amino-2-
Identifikatoren & physikalische Daten
| CAS No. | 22288-78-4 |
|---|---|
| Summenformel | C6H7NO2S |
| Durchschnittliche Molmasse | 157,19 g/mol |
| Monoisotopische Masse | 157,01974946 g/mol |
| SMILES | COC(=O)c1sccc1N |
| InChIKey | TWEQNZZOOFKOER-UHFFFAOYSA-N |
| PubChem CID | 89652 |
| EC No. | 244-895-8 |
| DTXSID | DTXSID7073436 |
| Lokaler Name | Methyl-3-aminothiophen-2-carboxylat |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 80,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 140 |
| Schmelzpunkt | 62-64 °C (lit.) |
| Siedepunkt | 100-102 °C/0.1 mmHg (lit.) |
| Dichte | 1.274 (estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Flammpunkt | 100-102°C/0.1mm |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | Soluble in alcohol, toluene, xylene and other solventsSlightly soluble in water. |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | 1.86±0.10(Predicted) |
| Farbe | Beige to beige-brown |
| BRN | 1365614 |
| InChI | InChI=1S/C6H7NO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,7H2,1H3 |
| InChIKey | TWEQNZZOOFKOER-UHFFFAOYSA-N |
| SMILES | C1(C(OC)=O)SC=CC=1N |
| CAS Datenbank | 22288-78-4(CAS DataBase Reference) |
| EPA chemische Informationen | 2-Thiophenecarboxylic acid, 3-amino-, methyl ester (22288-78-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (96.2%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 53 reports by companies from 12 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
| Hazard Classes and Categories | Skin Irrit. 2 (96.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29349990 |
| RTECS-Nr. | XM8347500 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39-36/37/39-22 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 3-amino-2-thiophenecarboxylate was used in:the synthesis of 4-nitro and 4-aminothienyl ureastotal synthesis of quinazolinocarboline alkaloidspreparation of thienopyrimidinone analogs