HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Chloro-1-benzothiophene-2-carboxylic acid
AKOS B000001 · AKOS BBB/202 · AKOS AU36-M200 · ASISCHEM N48972 · BUTTPARK 30\06-07 · TIMTEC-BB SBB006950 · ART-CHEM-BB B000001 · 3-CHLOROBENZO(B)THIOPHENE-2-CARBOXYLIC &
Identifikatoren & physikalische Daten
| CAS No. | 21211-22-3 |
|---|---|
| Summenformel | C9H5ClO2S |
| Durchschnittliche Molmasse | 212,65 g/mol |
| Monoisotopische Masse | 211,96987808 g/mol |
| SMILES | O=C(O)c1sc2ccccc2c1Cl |
| InChIKey | HJTMIYKPPPYDRJ-UHFFFAOYSA-N |
| PubChem CID | 307964 |
| ChEMBL | CHEMBL1318391 |
| EC No. | 626-897-4 |
| DTXSID | DTXSID10308665 |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 65,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 222 |
| Schmelzpunkt | 268-272 °C(lit.) |
| Siedepunkt | 395.1±22.0 °C(Predicted) |
| Dichte | 1.546±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.27±0.30(Predicted) |
| Farbe | White to Light yellow |
| BRN | 1425602 |
| InChI | 1S/C9H5ClO2S/c10-7-5-3-1-2-4-6(5)13-8(7)9(11)12/h1-4H,(H,11,12) |
| InChIKey | HJTMIYKPPPYDRJ-UHFFFAOYSA-N |
| SMILES | OC(=O)c1sc2ccccc2c1Cl |
| CAS Datenbank | 21211-22-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (87%): 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 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 | Acute Tox. 4 (87%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Chloro-benzo[b]thiophene-2-carboxylic acid may be used in the synthesis of the following:5-(3-chlorobenzo[b]thiophen-2-yl)-1,3,4-thiadiazol-2-ylamine via condensation with thiosemicarbazide in the presence of POCl32-benzo[b]thiophen-2-yl-6-methylbenzo[d][1;3]oxazi-4-one via reaction with 2-amino-5-methyl-benzoic acid in the presence of carbonyl diimidazole