HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
N-(2-thioxo-4-oxothiazolidin)essigsure
2-(4-Oxo-2-thioxothiazolidin-3-yl)acetic acid · Epa－intB · AURORA 4784 · AKOS B023269 · AKOS BBS-00002149 · TIMTEC-BB SBB003632 · IFLAB-BB F1074-0188 · Rhodanine acetic acid
Identifikatoren & physikalische Daten
| CAS No. | 5718-83-2 |
|---|---|
| Summenformel | C5H5NO3S2 |
| Durchschnittliche Molmasse | 191,2 g/mol |
| Monoisotopische Masse | 190,97108502 g/mol |
| SMILES | O=C(O)CN1C(=O)CSC1=S |
| InChIKey | JGRMXPSUZIYDRR-UHFFFAOYSA-N |
| PubChem CID | 79793 |
| ChEMBL | CHEMBL224441 |
| EC No. | 227-220-1 |
| DTXSID | DTXSID1063986 |
| Lokaler Name | N-(2-thioxo-4-oxothiazolidin)essigsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 115 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 228 |
| Löslichkeit | >28.7 [ug/mL] (The mean of the results at pH 7.4)methanol: soluble25mg/mL, clear, yellow |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 145-148 °C (lit.) |
| Siedepunkt | 375.4±44.0 °C(Predicted) |
| Dichte | 1.492 (estimate) |
| Brechungsindex | 1.5480 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 3.75±0.10(Predicted) |
| Farbe | Off-White to Pale Beige |
| BRN | 149513 |
| InChI | InChI=1S/C5H5NO3S2/c7-3-2-11-5(10)6(3)1-4(8)9/h1-2H2,(H,8,9) |
| InChIKey | JGRMXPSUZIYDRR-UHFFFAOYSA-N |
| SMILES | S1CC(=O)N(CC(O)=O)C1=S |
| CAS Datenbank | 5718-83-2(CAS DataBase Reference) |
| EPA chemische Informationen | 3-Thiazolidineacetic acid, 4-oxo-2-thioxo- (5718-83-2) |
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. |
|---|---|
| Regulatorische Informationen | 3-Thiazolidineacetic acid, 4-oxo-2-thioxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10-23 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29341000 |
| R-Sätze (R) | 36/37/38-41 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-39-25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Rhodanineacetic Acid is an inhibitor for copper corrosion in acidic media.