4-Ethylbenzoesaeure
4-ethylbenzoate · The ethyl benzoate · P-ETHYLBENZOIC ACID · RARECHEM AL BO 1281 · 4-ETHYLBENZOIC ACID · 4-Ethylbenzoesaeure · 4-EthylbenzoicAcid97% · 4-EthylbenzoicAcid>Benzoic acid, p-ethyl-
Identifikatoren & physikalische Daten
| CAS No. | 619-64-7 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CCc1ccc(C(=O)O)cc1 |
| InChIKey | ZQVKTHRQIXSMGY-UHFFFAOYSA-N |
| PubChem CID | 12086 |
| ChEMBL | CHEMBL100768 |
| ChEBI | CHEBI:90074 |
| EC No. | 210-605-3 |
| DTXSID | DTXSID3073212 |
| Lokaler Name | 4-Ethylbenzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 134 |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 2.892.85 |
| Schmelzpunkt | 112 - 113 °C112-113 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 271.51°C (estimate) |
| Dichte | 1.0937 (estimate) |
| Brechungsindex | 1.5188 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| pKa (Säurekonstante) | pK1:4.35 (25°C) |
| Aggregatzustand | Powder |
| Farbe | White to beige |
| BRN | 2041840 |
| InChI | InChI=1S/C9H10O2/c1-2-7-3-5-8(6-4-7)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
| InChIKey | ZQVKTHRQIXSMGY-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C(CC)C=C1 |
| CAS Datenbank | 619-64-7(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Ethylbenzoic acid(619-64-7) |
| EPA chemische Informationen | Benzoic acid, 4-ethyl- (619-64-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (43.8%): 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 16 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (43.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163900 |
| R-Sätze (R) | 22-36/37 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-37/39-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Ethylbenzoic acid was used in the synthesis of ethyl 4-vinyl-α-cyano-β-phenylcinnamate. It was also used to functionalize the edge of “pristine” graphite in the presence of polyphosphoric acid/phosphorus pentoxide.
Herstellung & Synthese
synthetische
The preparation of 4-ethylbenzoic acid can be done in the following steps:1. Add ethylbenzene and trichloroacetaldehyde in the reaction kettle.2. Add anhydrous aluminum trichloride in batches at 0 °C.3. Stir and react at -10 ~ 0 °C for 2 hours after the addition.4. Add dilute hydrochloric acid to the mixed solution to decompose the remaining aluminum trichloride.5. Wash with NaHCO3 and water.6. Distill the organic layer to recover ethylbenzene.7. Distill to obtain p-ethylbenzene-2,2,2-trichloroethanol.8. Dissolve the trichloroethanol in methanol.9. Add NaOH solution and stir.10. Add dropwise 30% hydrogen peroxide aqueous solution to the mixture.11. Stir until the trichloroethanol disappears.12. Acidify with HCl to obtain crystalline 4-ethylbenzoic acid.