HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1,4-Dihydro-3H-2-benzopyran-3-on
ISOCHROMAN-3-ONE · 3- Isochromone · 3-lsochroManone · 3-ISOCHROMANONE · 3-ketoneofdiffer · 3-HarMoniaketone · 3-Isochromanone>3-Isochromanone 98% · 3-ISOCHROMANONE 99+%
Identifikatoren & physikalische Daten
| CAS No. | 4385-35-7 |
|---|---|
| Summenformel | C9H8O2 |
| Durchschnittliche Molmasse | 148,16 g/mol |
| Monoisotopische Masse | 148,0524295 g/mol |
| SMILES | O=C1Cc2ccccc2CO1 |
| InChIKey | ILHLUZUMRJQEAH-UHFFFAOYSA-N |
| PubChem CID | 78092 |
| ChEMBL | CHEMBL447815 |
| EC No. | 224-493-9 |
| DTXSID | DTXSID00195960 |
| Lokaler Name | 1,4-Dihydro-3H-2-benzopyran-3-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 | 11 |
| Formalladung | 0 |
| Komplexität | 165 |
| LogP (Verteilungskoeffizient) | 1.02 |
| Schmelzpunkt | 80-82 °C (lit.) |
| Siedepunkt | 130 °C / 1mmHg |
| Dichte | 1.196±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly, Heated, Sonicated), Methanol (Slightly) |
| Aggregatzustand | Solid |
| Farbe | White to Pale Beige |
| BRN | 123692 |
| InChI | InChI=1S/C9H8O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h1-4H,5-6H2 |
| InChIKey | ILHLUZUMRJQEAH-UHFFFAOYSA-N |
| SMILES | C1(=O)OCC2=CC=CC=C2C1 |
| CAS Datenbank | 4385-35-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (67.1%): 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 85 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (67.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2932990090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Isochromanone may be used as starting reagent in the synthesis of of BDPBI (7-bromo-1,4-dihydro-2-phenyl-4,4-bis(4-pyridinylmethyl)2H-isoquinolin-3-one dihydrochloride).