HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Methyltetrahydro-4-oxo-3-thenoat
AKOS 92615 · methyl tetrahydro-4-oxo-3-thenoate · 4-CARBOMETHOXYTETRAHYDRO-3-THIOPHENE · 4-CARBOMETHOXYTETRAHYDRO-3-THIOPHENONE · 3-Carbomethoxytetrahydrothiophene-4-one · METHYL 3-OXOTETRAHYDROTHIOPHENE4-CARBOXYLATE · METHYL 4-OXOTETRAHYDROTHIOPHENE-3-CARBOXYLATE · Methyl-4-Oxo-Tetrahydro Thiphene-3-Carboxylate
Identifikatoren & physikalische Daten
| CAS No. | 22097-90-1 |
|---|---|
| Summenformel | C6H8O3S |
| Durchschnittliche Molmasse | 160,19 g/mol |
| Monoisotopische Masse | 160,01941512 g/mol |
| SMILES | COC(=O)C1CSCC1=O |
| InChIKey | LEAKUJFYXNILRB-UHFFFAOYSA-N |
| PubChem CID | 98424 |
| EC No. | 220-256-9 |
| DTXSID | DTXSID40863010 |
| Lokaler Name | Methyltetrahydro-4-oxo-3-thenoat |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 68,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 166 |
| Schmelzpunkt | 37-38 °C |
| Siedepunkt | 95 °C |
| Dichte | 1.309±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C(protect from light) |
| Löslichkeit | Chloroform |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 10.52±0.20(Predicted) |
| Farbe | Light Yellow |
| InChI | InChI=1S/C6H8O3S/c1-9-6(8)4-2-10-3-5(4)7/h4H,2-3H2,1H3 |
| InChIKey | LEAKUJFYXNILRB-UHFFFAOYSA-N |
| SMILES | C1SCC(=O)C1C(OC)=O |
| EPA chemische Informationen | 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester (2689-68-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302+H312+H332 (25%): Harmful if swallowed, in contact with skin or if inhaled [Warning Acute toxicity, oralacute toxicity, dermalacute toxicity, inhalation]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 4 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 3-Thiophenecarboxylic acid, tetrahydro-4-oxo-, methyl ester |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Acute Tox. 4 (75%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
Methyl 4-oxotetrahydrothiophene-3-carboxylate is used in the preparation of a new class of neuroleptic agents.