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5-Nitrothiophen-2-carbaldehyd
5-NITROTHIOPHENE-2-CARBALDEHYDE · 5-NITRO-2-THIOPHENECARBOXALDEHYDE · AKOS 93853 · 5-Nitrothiophene-2-c · LABOTEST-BB LT00112375 · Mefloquineb Impurity 8 · 5-Nitrothiophen-2-carbaldehyd · 5-NITRO-2-THIOPHENECARBALDEHYDE
Identifikatoren & physikalische Daten
| CAS No. | 4521-33-9 |
|---|---|
| Summenformel | C5H3NO3S |
| Durchschnittliche Molmasse | 157,15 g/mol |
| Monoisotopische Masse | 156,98336396 g/mol |
| SMILES | O=Cc1ccc([N+](=O)[O-])s1 |
| InChIKey | CHTSWZNXEKOLPM-UHFFFAOYSA-N |
| PubChem CID | 78281 |
| ChEMBL | CHEMBL4870182 |
| EC No. | 224-850-9 |
| DTXSID | DTXSID00196437 |
| Lokaler Name | 5-Nitrothiophen-2-carbaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 91,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 155 |
| SpringerMaterials Properties | Chemical shift |
| Schmelzpunkt | 75-77 °C (lit.) |
| Siedepunkt | 118-120 °C(Press: 3-4 Torr) |
| Dichte | 1.534±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | acetone: soluble1%, clear, yellowInsoluble in water. |
| Aggregatzustand | Solid |
| Farbe | Brown |
| BRN | 120540 |
| InChI | InChI=1S/C5H3NO3S/c7-3-4-1-2-5(10-4)6(8)9/h1-3H |
| InChIKey | CHTSWZNXEKOLPM-UHFFFAOYSA-N |
| SMILES | C1(C=O)SC([N+]([O-])=O)=CC=1 |
| CAS Datenbank | 4521-33-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.4% (1 of 41) of reports.WarningH315 (97.6%): 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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29349990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
5-Nitrothiophene-2-carboxaldehyde is a reagent that is used in the activity of mefloquine-oxazolidine derivatives against multidrug-resistant Mycobacterium tuberculosis.