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Ethyl-4-fluorbenzoat
uorobenzoate · RARECHEM AL BI 0076 · Ethyl 4-fluorobenzoa · Ethyl-4-fluorbenzoat · Ethyep-fluorobenzoate · Ethyl π-fluorobenzoate · ethyle4-fluorobenzoate · ETHYL 4-FLUOROBENZOATE
Identifikatoren & physikalische Daten
| CAS No. | 451-46-7 |
|---|---|
| Summenformel | C9H9FO2 |
| Durchschnittliche Molmasse | 168,16 g/mol |
| Monoisotopische Masse | 168,05865775 g/mol |
| SMILES | CCOC(=O)c1ccc(F)cc1 |
| InChIKey | UMPRJGKLMUDRHL-UHFFFAOYSA-N |
| PubChem CID | 67976 |
| EC No. | 207-194-8 |
| DTXSID | DTXSID6060006 |
| Lokaler Name | Ethyl-4-fluorbenzoat |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 151 |
| Schmelzpunkt | 25-27°C |
| Siedepunkt | 210 °C (lit.) |
| Dichte | 1.146 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.486(lit.) |
| Flammpunkt | 178 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Low Melting Solid |
| Wichte | 1.146 |
| Farbe | Colorless to pale yellow |
| Merck | 14,4171 |
| BRN | 1866794 |
| InChI | InChI=1S/C9H9FO2/c1-2-12-9(11)7-3-5-8(10)6-4-7/h3-6H,2H2,1H3 |
| InChIKey | UMPRJGKLMUDRHL-UHFFFAOYSA-N |
| SMILES | C(OCC)(=O)C1=CC=C(F)C=C1 |
| CAS Datenbank | 451-46-7(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-fluoro-, ethyl ester(451-46-7) |
| EPA chemische Informationen | Benzoic acid, 4-fluoro-, ethyl ester (451-46-7) |
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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | F,Xi |
| hazard_note | Flammable |
| Sicherheitshinweise (S) | 23-24/25-25-24 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
Ethyl 4-fluorobenzoate may be used in the synthesis of 4,4′-(1,4-piperazinediyl) bisbenzoic acid ethyl ester.