HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
α-oxothiophen-2-essigsaeure
2-thioylformic acid · RARECHEM AL BO 2203 · 2-Thiopheneglyoxylic · 2-THIENYLGLYOXYLIC ACID · 2-Thienylglyoxalic acid · a-Thienylglyoxalic acid · 2-THIOPHENEGLYOXYLIC ACID · (2-Thienyl)oxoacetic acid
Identifikatoren & physikalische Daten
| CAS No. | 4075-59-6 |
|---|---|
| Summenformel | C6H4O3S |
| Durchschnittliche Molmasse | 156,16 g/mol |
| Monoisotopische Masse | 155,98811499 g/mol |
| SMILES | O=C(O)C(=O)c1cccs1 |
| InChIKey | GIWRVUADKUVEGU-UHFFFAOYSA-N |
| PubChem CID | 77694 |
| ChEMBL | CHEMBL294445 |
| EC No. | 223-794-2 |
| DTXSID | DTXSID90193733 |
| Lokaler Name | α-oxothiophen-2-essigsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 82,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 166 |
| Schmelzpunkt | 88-91 °C (lit.) |
| Siedepunkt | 250.38°C (rough estimate) |
| Dichte | 1.404 (estimate) |
| Brechungsindex | 1.5151 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2–8 °C |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 2.09±0.54(Predicted) |
| BRN | 115791 |
| InChI | 1S/C6H4O3S/c7-5(6(8)9)4-2-1-3-10-4/h1-3H,(H,8,9) |
| InChIKey | GIWRVUADKUVEGU-UHFFFAOYSA-N |
| SMILES | OC(=O)C(=O)c1cccs1 |
| CAS Datenbank | 4075-59-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3261 8/PG 2 |
| Zollcode | 29349990 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
2-Thiopheneglyoxylic acid was used in the synthesis of europium complexes.