HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
6-(2-chloroacetyl)-3,4-dihydro-2H-1,4-benzoxazin-3-one
TIMTEC-BB SBB003321 · 6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one · 6-(2-Chloroacetyl)-2h-benzo[1,4]oxazin-3-one · 6-(2-CHLOROACETYL)-2H-1,4-BENZOXAZIN-3(4H)-ONE · 2H-1,4-Benzoxazin-3(4H)-one,6-(2-chloroacetyl)- · 6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one >6-(2-CHLOROACETYL)-2H-BENZO[B][1,4]OXAZIN-3(4H)-ONE · JR-8121, 6-(2-Chloroacetyl)-2H-benzo[b][1,4]oxazin-3(4H)-one, 97%
Identifikatoren & physikalische Daten
| CAS No. | 26518-76-3 |
|---|---|
| Summenformel | C10H8ClNO3 |
| Durchschnittliche Molmasse | 225,63 g/mol |
| Monoisotopische Masse | 225,0192708 g/mol |
| SMILES | O=C1COc2ccc(C(=O)CCl)cc2N1 |
| InChIKey | MIAHXWVABDHISZ-UHFFFAOYSA-N |
| PubChem CID | 2764458 |
| ChEMBL | CHEMBL1399683 |
| EC No. | 627-882-5 |
| DTXSID | DTXSID90377455 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 55,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 282 |
| Löslichkeit | >33.8 [ug/mL] (The mean of the results at pH 7.4) |
| Schmelzpunkt | 228-230 °C(lit.) |
| Siedepunkt | 472.9±45.0 °C(Predicted) |
| Dichte | 1.386 |
| pKa (Säurekonstante) | 11.93±0.20(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Light yellow |
| InChI | 1S/C10H8ClNO3/c11-4-8(13)6-1-2-9-7(3-6)12-10(14)5-15-9/h1-3H,4-5H2,(H,12,14) |
| InChIKey | MIAHXWVABDHISZ-UHFFFAOYSA-N |
| SMILES | ClCC(=O)c1ccc2OCC(=O)Nc2c1 |
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2934999090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
6-(Chloroacetyl)-2H-1,4-benzoxazin-3(4H)-one may be used in the preparation of [2-(3-oxo-3,4-dihydro-2H-benzo[1,4]oxazin-6-carbonyl)-1H-indol-3-yl]acetic acids and N-alkyl 6-[2-(4,6-diphenylpyridyl)]-2H-[1,4]benzoxazin-3-one.