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4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophen
6,7-DIHYDROBENZO[B]THIOPHEN-4(5H)-ONE · AKOS 92215 · 2H-thiochroMene · AKOS BBS-00000945 · RARECHEM AK MA K003 · 6,7-Dihydrobenzothiophen-4-one · 6,7-DIHYDRO-4-BENZO(B)THIOPHENE · TETRAHYDROBENZO(B)THIOPHEN-4-ONE
![Molekülstruktur von 4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophen](/img/chemical/83418.png)
Identifikatoren & physikalische Daten
| CAS No. | 13414-95-4 |
|---|---|
| Summenformel | C8H8OS |
| Durchschnittliche Molmasse | 152,22 g/mol |
| Monoisotopische Masse | 152,02958588 g/mol |
| SMILES | O=C1CCCc2sccc21 |
| InChIKey | GJEKNELSXNSYAQ-UHFFFAOYSA-N |
| PubChem CID | 83418 |
| EC No. | 236-510-7 |
| DTXSID | DTXSID4065440 |
| Lokaler Name | 4-Oxo-4,5,6,7-tetrahydrobenzo[b]thiophen |
Chemische & physikalische Eigenschaften
| XLogP | 1,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 155 |
| Schmelzpunkt | 38-40 °C(lit.) |
| Siedepunkt | 120 °C (10 mmHg) |
| Dichte | 1.245±0.06 g/cm3(Predicted) |
| Brechungsindex | 1.5895-1.5915 |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in chloroform. |
| Aggregatzustand | 40°C Liquid |
| Farbe | White to yellow |
| BRN | 112276 |
| InChI | InChI=1S/C8H8OS/c9-7-2-1-3-8-6(7)4-5-10-8/h4-5H,1-3H2 |
| InChIKey | GJEKNELSXNSYAQ-UHFFFAOYSA-N |
| SMILES | S1C2=C(C(=O)CCC2)C=C1 |
| EPA chemische Informationen | Benzo[b]thiophen-4(5H)-one, 6,7-dihydro- (13414-95-4) |
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, 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 2 reports by companies from 2 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 | 29349990 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 22-24/25-36/37/39-26 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuffs and is also used in medicine.