HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-Benzothiophene-3-carbaldehyde
Benzo[b]thiophene-3-carbaldehyde · THIANAPHTHENE-3-CARBOXALDEHYDE · KML-47 · BUTTPARK 154\50-70 · RARECHEM AM LA 0006 · 1-Benzothiophene-3-c · 3-Formylbenzo[b]thiophene · BENZOTHIOPHENE-3-CARBOXALDEHY
Identifikatoren & physikalische Daten
| CAS No. | 5381-20-4 |
|---|---|
| Summenformel | C9H6OS |
| Durchschnittliche Molmasse | 162,21 g/mol |
| Monoisotopische Masse | 162,01393581 g/mol |
| SMILES | O=Cc1csc2ccccc12 |
| InChIKey | WDJLPQCBTBZTRH-UHFFFAOYSA-N |
| PubChem CID | 227328 |
| ChEMBL | CHEMBL596015 |
| EC No. | 611-051-9 |
| DTXSID | DTXSID70280832 |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 45,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 158 |
| Schmelzpunkt | 53-57 °C (lit.) |
| Siedepunkt | 166 °C/20 mmHg (lit.) |
| Dichte | 1.2123 (rough estimate) |
| Brechungsindex | 1.5500 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Aggregatzustand | powder to crystal |
| Farbe | White to Orange to Green |
| InChI | 1S/C9H6OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h1-6H |
| InChIKey | WDJLPQCBTBZTRH-UHFFFAOYSA-N |
| SMILES | O=Cc1csc2ccccc12 |
| CAS Datenbank | 5381-20-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports.WarningH315 (66.7%): 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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Thianaphthene-3-carboxaldehyde (Benzo[b]thiophene-3-carboxaldehyde) may be used as a starting material in the multi-step synthesis of anthra[2,3-b:7,6-b′]bis[1benzothiophenes (ABBTs). It may be used in the synthesis of :6-(N,N-dimethylamino)-2-(benzo[b]thiophen-3-yl)quinazolin-4-one6-(pyrrolidin-1-yl)-2-(benzo[b]thiophen-3-yl)quinazolin-4-one(Z)-2-(benzo-[b]-thio-phen-3-yl-methyl-ene)-1-aza-bi-cyclo-[2.2.2]-octan-3-one