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Methyl-2-amino-3-thenoat
METHYL 2-AMINO-3-THIOPHENECARBOXYLATE · AKOS 90546 · METHYL 2-A · AKOS B014692 · BUTTPARK 46\18-81 · ART-CHEM-BB B014692 · Methyl-2-amino-3-thenoat · methyl 2-amino-3-thenoate
Identifikatoren & physikalische Daten
| CAS No. | 4651-81-4 |
|---|---|
| Summenformel | C6H7NO2S |
| Durchschnittliche Molmasse | 157,19 g/mol |
| Monoisotopische Masse | 157,01974946 g/mol |
| SMILES | COC(=O)c1ccsc1N |
| InChIKey | DGGJQLCAYQCPDD-UHFFFAOYSA-N |
| PubChem CID | 78381 |
| ChEBI | CHEBI:194919 |
| EC No. | 225-084-8 |
| DTXSID | DTXSID70196863 |
| Lokaler Name | Methyl-2-amino-3-thenoat |
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 | 76-81 °C (lit.) |
| Siedepunkt | 259.5±20.0 °C(Predicted) |
| Dichte | 1.319±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 0.10±0.10(Predicted) |
| Farbe | Beige |
| InChI | InChI=1S/C6H7NO2S/c1-9-6(8)4-2-3-10-5(4)7/h2-3H,7H2,1H3 |
| InChIKey | DGGJQLCAYQCPDD-UHFFFAOYSA-N |
| SMILES | C1(N)SC=CC=1C(OC)=O |
| CAS Datenbank | 4651-81-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): 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 43 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Methyl 2-aminothiophene-3-carboxylate may be used to prepare 3-thiaisatoic anhydride via hydrolysis, followed by the reaction with phosgene.