HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Benz[d]isoxazol
1,2-benzoxazole · 1,2-benzisozole · INDOXAZENE · ISOINDOXAZINE · benz[d]isoxazole · 4,5-Benzisoazole · 4,5-Benzisoxazole · 1-Oxa-2-azaindene
![Molekülstruktur von Benz[d]isoxazol](/img/chemical/71073.png)
Identifikatoren & physikalische Daten
| CAS No. | 271-95-4 |
|---|---|
| Summenformel | C7H5NO |
| Durchschnittliche Molmasse | 119,12 g/mol |
| Monoisotopische Masse | 119,03711378 g/mol |
| SMILES | c1ccc2oncc2c1 |
| InChIKey | KTZQTRPPVKQPFO-UHFFFAOYSA-N |
| PubChem CID | 71073 |
| ChEMBL | CHEMBL314871 |
| ChEBI | CHEBI:51554 |
| EC No. | 205-983-1 |
| DTXSID | DTXSID20181567 |
| Lokaler Name | Benz[d]isoxazol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 105 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 1.63 |
| Schmelzpunkt | 139 °C |
| Siedepunkt | 90-92 °C15 mm Hg(lit.) |
| Dichte | 1.174 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.561(lit.) |
| Flammpunkt | 86°C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Soluble in water. 4.1 mg/mL in water at 25°C |
| Aggregatzustand | Oil |
| pKa (Säurekonstante) | -2.03±0.30(Predicted) |
| Farbe | Colourless |
| BRN | 2154 |
| InChI | 1S/C7H5NO/c1-2-4-7-6(3-1)5-8-9-7/h1-5H |
| InChIKey | KTZQTRPPVKQPFO-UHFFFAOYSA-N |
| SMILES | c1ccc2oncc2c1 |
| CAS Datenbank | 271-95-4(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 33 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2934.99.4400 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1,2-Benzisoxazole derivative zonisamide is a novel antiepileptic drug and is effective for the treatment of partial seizures. 1,2-Benzisoxazole is a potential substrates of rabbit liver aldehyde oxidase. It is used to produce 5-nitro-benzo[d]isoxazole. It is involved in manufacturing medicines ( antiepileptics and antipsychotics).