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5-Methylisoxazol
Ai3-34641 · NSC 52269 · Einecs 227-289-8 · 5-methyl-isoxazol · 5-METHYLISOXAZOLE · 5-Methylisoxazole>5-Methyl-1,2-oxazole · Isoxazole, 5-methyl- · 5-Methylisoxazole,96%
Identifikatoren & physikalische Daten
| CAS No. | 5765-44-6 |
|---|---|
| Summenformel | C4H5NO |
| Durchschnittliche Molmasse | 83,09 g/mol |
| Monoisotopische Masse | 83,03711378 g/mol |
| SMILES | Cc1ccno1 |
| InChIKey | AGQOIYCTCOEHGR-UHFFFAOYSA-N |
| PubChem CID | 79833 |
| EC No. | 227-289-8 |
| DTXSID | DTXSID4064000 |
| Lokaler Name | 5-Methylisoxazol |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 26 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 6 |
| Formalladung | 0 |
| Komplexität | 46,8 |
| SpringerMaterials Properties | Coriolis coupling |
| LogP (Verteilungskoeffizient) | 0.45 |
| Siedepunkt | 122°C |
| Dichte | 1.018 |
| Brechungsindex | n20/D 1.438(lit.) |
| Flammpunkt | 30°C |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | -1.68±0.50(Predicted) |
| Farbe | Colorless to Light yellow |
| BRN | 104680 |
| InChI | 1S/C4H5NO/c1-4-2-3-5-6-4/h2-3H,1H3 |
| InChIKey | AGQOIYCTCOEHGR-UHFFFAOYSA-N |
| SMILES | Cc1ccno1 |
| CAS Datenbank | 5765-44-6(CAS DataBase Reference) |
| NIST chemische Informationen | Isoxazole, 5-methyl-(5765-44-6) |
| EPA chemische Informationen | Isoxazole, 5-methyl- (5765-44-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| CSL Reaction Information | CSL00077METHANOL + 5-METHYLISOXAZOLE + SODIUM HYDROXIDEpotentially explosiveUser-Reported7/8/18 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1993 |
| Zollcode | 2934999090 |
| R-Sätze (R) | 10 |
| Gefahrensymbole | F |
| Sicherheitshinweise (S) | 16-33 |
| Gefahrenklasse | 3.2Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
5-methyl-Isoxazole is a useful isoxazole derivative and building block. Upon pyrolysis, 5-methyl-Isoxazole forms a ketonitrile.