HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Isoxazole-5-carbonyl chloride
BUTTPARK 27\08-42 · TIMTEC-BB SBB005469 · ISOXAZOLE-5-CARBONYCHLORIDE · Isoxazole-5-carbonychlordie · 5-ISOXAZOLECARBONYL CHLORIDE · Isoxazole-5-carbonyl chloride · 1,2-oxazole-5-carbonyl chloride · Isoxazole-5-carbonylchloride,97%
Identifikatoren & physikalische Daten
| CAS No. | 62348-13-4 |
|---|---|
| Summenformel | C4H2ClNO2 |
| Durchschnittliche Molmasse | 131,52 g/mol |
| Monoisotopische Masse | 130,97740598 g/mol |
| SMILES | O=C(Cl)c1ccno1 |
| InChIKey | NASLINFISOTVJJ-UHFFFAOYSA-N |
| PubChem CID | 2736707 |
| EC No. | 627-743-9 |
| DTXSID | DTXSID20371542 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 106 |
| Siedepunkt | 167-168 °C(lit.) |
| Dichte | 1.362 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.4980(lit.) |
| Flammpunkt | 190 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| pKa (Säurekonstante) | -4.58±0.50(Predicted) |
| Aggregatzustand | liquid |
| Farbe | Brown |
| BRN | 4375023 |
| InChI | 1S/C4H2ClNO2/c5-4(7)3-1-2-6-8-3/h1-2H |
| InChIKey | NASLINFISOTVJJ-UHFFFAOYSA-N |
| SMILES | ClC(=O)c1ccno1 |
| CAS Datenbank | 62348-13-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 45 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 3265 8/PG 2 |
| Zollcode | 2934999090 |
| R-Sätze (R) | 34 |
| Gefahrensymbole | C |
| hazard_note | Harmful/Corrosive/Moisture Sensitive |
| Sicherheitshinweise (S) | 26-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | II |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
Isoxazole-5-carbonyl chloride can undergo reaction with 1-benzhydrylpiperazine to give the corresponding 1-benzhydrylpiperazine derivative, which may be used in the treatment of cancer. It can also be used in the synthesis of N-Isoxazole-5-carbonyl-1,3-diphenyl-5-amino-1H-pyrazole, which can act like potent agent in the treatment of neurological and psychiatric illness.