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Benzo(b)thiophene-2-carboxylic acid
BENZO[B]THIOPHENE-2-CARBOXYLIC ACID · BL 5583 · AKOS 92498 · BUTTPARK 86\18-03 · TIMTEC-BB SBB003763 · RARECHEM AL BE 0483 · Thianaphthene-2-carb · benzothiophene-2-carboxylic
Identifikatoren & physikalische Daten
| CAS No. | 6314-28-9 |
|---|---|
| Summenformel | C9H6O2S |
| Durchschnittliche Molmasse | 178,21 g/mol |
| Monoisotopische Masse | 178,00885043 g/mol |
| SMILES | O=C(O)c1cc2ccccc2s1 |
| InChIKey | DYSJMQABFPKAQM-UHFFFAOYSA-N |
| PubChem CID | 95864 |
| ChEMBL | CHEMBL312607 |
| EC No. | 613-148-1 |
| DTXSID | DTXSID60212485 |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 65,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 193 |
| Schmelzpunkt | 241-244 °C (lit.) |
| Siedepunkt | 280.44°C (rough estimate) |
| Dichte | 1.3242 (rough estimate) |
| Brechungsindex | 1.5480 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.48±0.30(Predicted) |
| Farbe | White to Light yellow |
| Löslichkeit | Soluble in ethanol, acetone and chloroform. Insoluble in water. |
| Merck | 14,9345 |
| BRN | 124613 |
| InChI | InChI=1S/C9H6O2S/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h1-5H,(H,10,11) |
| InChIKey | DYSJMQABFPKAQM-UHFFFAOYSA-N |
| SMILES | C12=CC=CC=C1C=C(C(O)=O)S2 |
| CAS Datenbank | 6314-28-9(CAS DataBase Reference) |
| NIST chemische Informationen | Thianaphthene-2-carboxylic acid(6314-28-9) |
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 46 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 |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 37/39-26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Thianaphthene-2-carboxylic acid may be used for the fabrication of carboxylated conducting polymer/CNTs (carbon nanotubes) composites thin films.