HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(2S)-5-oxooxolane-2-carboxylic acid
TOF · 5-OXOTETRAHYDROFURAN-2-CARBOXYLIC ACID · (S)-5-OXOTETRAHYDROFURAN-2-CARBOXYLIC ACID · (S)-(+)-5-OXO-2-TETRAHYDROFURANCARBOXYLIC ACID · (2S)-5-oxooxolane-2-carboxylic acid · (2S)-Tetrahydro-5-oxofuran-2-carboxylic Acid · TIMTEC-BB SBB006581 · (S)-(+)-5-OXOTETRAHY
Identifikatoren & physikalische Daten
| CAS No. | 21461-84-7 |
|---|---|
| Summenformel | C5H6O4 |
| Durchschnittliche Molmasse | 130,1 g/mol |
| SMILES | O=C1CC[C@@H](C(=O)O)O1 |
| InChIKey | QVADRSWDTZDDGR-VKHMYHEASA-N |
| PubChem CID | 636468 |
| ChEBI | CHEBI:73677 |
| EC No. | 626-322-7 |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 71-73 °C (lit.) |
| Siedepunkt | 150-155 °C/0.2 mmHg (lit.) |
| Dichte | 1.3985 (rough estimate) |
| Brechungsindex | 1.5800 (estimate) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | Acetone |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.11±0.20(Predicted) |
| Farbe | White |
| BRN | 1424498 |
| InChI | InChI=1S/C5H6O4/c6-4-2-1-3(9-4)5(7)8/h3H,1-2H2,(H,7,8)/t3-/m0/s1 |
| InChIKey | QVADRSWDTZDDGR-VKHMYHEASA-N |
| SMILES | O1C(=O)CC[C@H]1C(O)=O |
| CAS Datenbank | 21461-84-7(CAS DataBase Reference) |
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2-Furancarboxylic acid, tetrahydro-5-oxo-, (2S)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29321900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
(S)-5-Oxo-2-tetrahydrofurancarboxylic Acid (cas# 21461-84-7) is a compound useful in organic synthesis.