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2-Ethylbenzoic acid
2-Ethylbenzoic acid · O-ETHYLBENZOIC ACID · RARECHEM AL BO 0469 · Benzoic acid, 2-ethyl- · 2-Ethylbenzoic acid 98% · 2-Ethylbenzoic acid,97% · Benzoic acid, 2-ethyl- (9CI)
Identifikatoren & physikalische Daten
| CAS No. | 28134-31-8 |
|---|---|
| Summenformel | C9H10O2 |
| Durchschnittliche Molmasse | 150,17 g/mol |
| Monoisotopische Masse | 150,06807956 g/mol |
| SMILES | CCc1ccccc1C(=O)O |
| InChIKey | CGMMPMYKMDITEA-UHFFFAOYSA-N |
| PubChem CID | 34170 |
| EC No. | 628-131-4 |
| DTXSID | DTXSID70901712 |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 142 |
| Stoffklassen | Other Classes -> Benzoic Acid Derivatives |
| SpringerMaterials Properties | Boiling point |
| Physical Description | Solid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 62-66 °C(lit.) |
| Siedepunkt | 259.7±9.0℃ (760 Torr) |
| Dichte | 1.114±0.06 g/cm3 (20 ºC 760 Torr) |
| Brechungsindex | 1.53 (589.3 nm 20℃) |
| Flammpunkt | 120.8±13.4℃ |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | pK1:3.79 (25°C) |
| Farbe | White to off-white |
| InChI | InChI=1S/C9H10O2/c1-2-7-5-3-4-6-8(7)9(10)11/h3-6H,2H2,1H3,(H,10,11) |
| InChIKey | CGMMPMYKMDITEA-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC=C1CC |
| CAS Datenbank | 612-19-1(CAS DataBase Reference) |
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 43 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | An irritant[Sigma-Aldrich MSDS] See Benzoic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Ethylbenzoic acid has been employed:as substrate for microbial asymmetric synthesis of (S)-3-methylphthalidein synthesis of γ-lactones and bis(2-ethylbenzoyl)peroxide