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Ethyl-4-ethoxybenzoat
4-ETHOXY ETHYLBENZOATE · ETHYL 4-ETHOXYBENZOATE · Benzoic acid, 4-ethoxy-, ethyl ester · PEEB · ethyl-4-ethoxy · RARECHEM AL BI 0088 · ETHYL 4-ETOXYBENZOATE · ETHYL P-ETHOXYBENZOATE
Identifikatoren & physikalische Daten
| CAS No. | 23676-09-7 |
|---|---|
| Summenformel | C11H14O3 |
| Durchschnittliche Molmasse | 194,23 g/mol |
| Monoisotopische Masse | 194,0942943 g/mol |
| SMILES | CCOC(=O)c1ccc(OCC)cc1 |
| InChIKey | HRAQMGWTPNOILP-UHFFFAOYSA-N |
| PubChem CID | 90232 |
| ChEBI | CHEBI:170059 |
| EC No. | 245-818-0 |
| DTXSID | DTXSID6073443 |
| Lokaler Name | Ethyl-4-ethoxybenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 171 |
| Schmelzpunkt | 9°C |
| Siedepunkt | 145-150 °C (13 mmHg) |
| Dichte | 1.071 |
| Brechungsindex | 1.517-1.519 |
| Flammpunkt | 137°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Not miscible or difficult to mix with water. |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Wichte | 1.07 |
| BRN | 2692236 |
| Stabilität | Stable. Incompatible with strong oxidizing agents. Combustible. |
| InChI | 1S/C11H14O3/c1-3-13-10-7-5-9(6-8-10)11(12)14-4-2/h5-8H,3-4H2,1-2H3 |
| InChIKey | HRAQMGWTPNOILP-UHFFFAOYSA-N |
| SMILES | O=C(OCC)C1=CC=C(OCC)C=C1 |
| LogP (Verteilungskoeffizient) | 3.600 |
| CAS Datenbank | 23676-09-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-ethoxy-, ethyl ester(23676-09-7) |
| EPA chemische Informationen | Benzoic acid, 4-ethoxy-, ethyl ester (23676-09-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 68 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzoic acid, 4-ethoxy-, ethyl esterPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Benzoic acid, 4-ethoxy-, ethyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzoic acid, 4-ethoxy-, ethyl ester: Human health tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| R-Sätze (R) | 22 |
| Sicherheitshinweise (S) | 24/25-36-23 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
It is an important raw material and intermediate used in organic synthesis, pharmaceuticals, agrochemicals and dyestuff.