HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
(3H)-benzofuran-2-on
BENZOFURANONE · 2(3H)-BENZOFURANONE · 2-Coumaronone · 3H-BENZOFURAN-2-ONE · 2-Cumaranon · 2-Coumaranone · ISOCOUMARANONE · 2-Oxobenzofuran
Identifikatoren & physikalische Daten
| CAS No. | 553-86-6 |
|---|---|
| Summenformel | C8H6O2 |
| Durchschnittliche Molmasse | 134,13 g/mol |
| Monoisotopische Masse | 134,03677943 g/mol |
| SMILES | O=C1Cc2ccccc2O1 |
| InChIKey | ACZGCWSMSTYWDQ-UHFFFAOYSA-N |
| PubChem CID | 68382 |
| ChEMBL | CHEMBL284584 |
| EC No. | 209-052-0 |
| DTXSID | DTXSID70203829 |
| Lokaler Name | (3H)-benzofuran-2-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 153 |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | 49-51 °C(lit.) |
| Siedepunkt | 248-250 °C(lit.) |
| Dichte | 1,22 g/cm3 |
| Dampfdruck | 0.027-0.24Pa at 10-30℃ |
| Brechungsindex | 1.4800 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | H2O: soluble3.8g/L at 30°CH2O: soluble 3.8g/L at30°C |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | White to yellow-orange |
| BRN | 114689 |
| InChI | 1S/C8H6O2/c9-8-5-6-3-1-2-4-7(6)10-8/h1-4H,5H2 |
| InChIKey | ACZGCWSMSTYWDQ-UHFFFAOYSA-N |
| SMILES | O=C1Cc2ccccc2O1 |
| LogP (Verteilungskoeffizient) | 1.347 |
| Oberflächenspannung | 63.8mN/m at 1g/L and 20℃ |
| CAS Datenbank | 553-86-6(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P272, P280, P302+P352, P305+P351+P338, P321, P332+P317, P333+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 111 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 28-10-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/2122 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29322090 |
| R-Sätze (R) | 20/21/22-36/37/38-43-36/38 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 24/25-36-26-36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
2-Coumaranone has been used to study the effects of coumarins on 7,12-dimethyibenz(a)anthracene induced neoplasia of the rat mammary gland. It was employed as probe for detecting enzymes which hydrolyze 2-hydroxybenzofuran structures.