HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
N-(3-Acetyl-4-hydroxyphenyl)butyramid
LABOTEST-BB LT01143417 · Acebutolol EP IMpurity C · Acebutolol impurity C CRS · Acebuprolol EP Impurity C · 2-ACETYL-4-BUTYRAMIDOPHENOL · 2-Acetyl-4-Butyramidephenol · Acebutolol Related CoMpound A · 2-Acetyl-4-butyrylaminophenol
Identifikatoren & physikalische Daten
| CAS No. | 40188-45-2 |
|---|---|
| Summenformel | C12H15NO3 |
| Durchschnittliche Molmasse | 221,25 g/mol |
| Monoisotopische Masse | 221,10519334 g/mol |
| SMILES | CCCC(=O)Nc1ccc(O)c(C(C)=O)c1 |
| InChIKey | FGWZEOPEZISTTR-UHFFFAOYSA-N |
| PubChem CID | 736331 |
| ChEMBL | CHEMBL3184751 |
| EC No. | 254-831-0 |
| DTXSID | DTXSID7057737 |
| Lokaler Name | N-(3-Acetyl-4-hydroxyphenyl)butyramid |
Chemische & physikalische Eigenschaften
| XLogP | 2,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,4 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 265 |
| Schmelzpunkt | 120-126 °C (lit.) |
| Siedepunkt | 428.0±35.0 °C(Predicted) |
| Dichte | 1.192±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | solid |
| pKa (Säurekonstante) | 10.37±0.31(Predicted) |
| Farbe | Pale Beige |
| InChI | InChI=1S/C12H15NO3/c1-3-4-12(16)13-9-5-6-11(15)10(7-9)8(2)14/h5-7,15H,3-4H2,1-2H3,(H,13,16) |
| InChIKey | FGWZEOPEZISTTR-UHFFFAOYSA-N |
| SMILES | C(NC1=CC=C(O)C(C(C)=O)=C1)(=O)CCC |
| CAS Datenbank | 40188-45-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (98%): 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 98 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: N-(3-acetyl-4-hydroxyphenyl)butyramide (EC: 254-831-0) |
| Hazard Classes and Categories | Skin Irrit. 2 (98%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2924296000 |
| R-Sätze (R) | 38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
Acebutolol (A123800)