HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Diethylamino)benzoesure
NSC 14115 · AKOS BBS-00003738 · RARECHEM AL BO 2370 · LABOTEST-BB LT00848191 · 4-(Diethylamino)benzoic · p-Diethylaminobenzoic acid · 4-Diethylaminobenzoic acid · 4-(diethylamino)-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 5429-28-7 |
|---|---|
| Summenformel | C11H15NO2 |
| Durchschnittliche Molmasse | 193,24 g/mol |
| Monoisotopische Masse | 193,11027872 g/mol |
| SMILES | CCN(CC)c1ccc(C(=O)O)cc1 |
| InChIKey | LNYTUARMNSFFBE-UHFFFAOYSA-N |
| PubChem CID | 79480 |
| ChEMBL | CHEMBL1535775 |
| EC No. | 226-582-8 |
| DTXSID | DTXSID9063877 |
| Lokaler Name | 4-(Diethylamino)benzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 182 |
| Schmelzpunkt | 192-193 °C(lit.) |
| Siedepunkt | 329.46°C (rough estimate) |
| Dichte | 1.117 |
| Brechungsindex | 1.5041 (estimate) |
| Flammpunkt | 175°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in hot methanol. |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | 3.65±0.10(Predicted) |
| Farbe | Light green |
| BRN | 2211601 |
| Hauptanwendungen | peptide synthesis |
| InChI | 1S/C11H15NO2/c1-3-12(4-2)10-7-5-9(6-8-10)11(13)14/h5-8H,3-4H2,1-2H3,(H,13,14) |
| InChIKey | LNYTUARMNSFFBE-UHFFFAOYSA-N |
| SMILES | CCN(CC)c1ccc(cc1)C(O)=O |
| CAS Datenbank | 5429-28-7(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 4-(diethylamino)- (5429-28-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-(diethylamino)-Benzoic acid, 4-(diethylamino)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29224999 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-(Diethylamino)benzoic acid is used as a reactant in the preparation of amides by acylation of amines using (acyl)benzotriazoles.