5-Chloro-2-thiophenecarboxylic acid
5-Chlorothiophene-2-carboxylic · 5-CHLORO-2-THIOPHENECARBOXYLIC ACID · Rivaroxaban CTCA Impurity · Rivaroxaban EP Impurity F · 5-chloro-2-thiophenecarboxylicaci · 5-Chlorothiophen-2-carboxylic acid · 2-Thiophenecarboxylic acid, 5-chloro- · NSC 14776
Identifikatoren & physikalische Daten
| CAS No. | 24065-33-6 |
|---|---|
| Summenformel | C5H3ClO2S |
| Durchschnittliche Molmasse | 162,59 g/mol |
| Monoisotopische Masse | 161,95422802 g/mol |
| SMILES | O=C(O)c1ccc(Cl)s1 |
| InChIKey | QZLSBOVWPHXCLT-UHFFFAOYSA-N |
| PubChem CID | 95048 |
| ChEMBL | CHEMBL4280438 |
| EC No. | 480-060-6 |
| DTXSID | DTXSID10178800 |
Chemische & physikalische Eigenschaften
| XLogP | 2,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 65,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 128 |
| Arzneimittel | Pharmaceuticals -> Metabolite of Rivaroxaban |
| Schmelzpunkt | 154-158 °C(lit.) |
| Siedepunkt | 287.0±20.0 °C(Predicted) |
| Dichte | 1.466 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| pKa (Säurekonstante) | 3.32±0.10(Predicted) |
| Aggregatzustand | Powder |
| Farbe | Cream-yellow |
| BRN | 118361 |
| InChI | InChI=1S/C5H3ClO2S/c6-4-2-1-3(9-4)5(7)8/h1-2H,(H,7,8) |
| InChIKey | QZLSBOVWPHXCLT-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)SC(Cl)=CC=1 |
| CAS Datenbank | 24065-33-6(CAS DataBase Reference) |
| NIST chemische Informationen | 5-Chloro-2-thiophenecarboxylic acid(24065-33-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (20.8%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 106 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.DangerH302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] |
|---|---|
| Regulatorische Informationen | Status: No longer Valid Update: 10-11-2008 https://echa.europa.eu/registration-dossier/-/registered-dossier/8824 |
| Hazard Classes and Categories | Acute Tox. 4 (50%)Skin Irrit. 2 (20.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| RTECS-Nr. | XM8400000 |
| R-Sätze (R) | 36-43-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 OralEye Dam. 1 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
5-Chlorothiophene-2-carboxylic acid is a biochemical reagent that can be used as a biological material or organic compound for life science-related research. It is also used as a ligand to synthesise the New Mono and Binuclear Ruthenium(II) Complexes[1].
Verwenden
5-Chlorothiophene-2-carboxylic acid can be used in the synthesis of the following:rivaroxaban, an oxazolidinone derivative used in the treatment of thromboembolic disorders5-chloro-4-nitrothiophene-2-carboxylic acid, which can be used in the synthesis of thieno[2,3-b][1,4]thiapezine-5-ones