5-Fluorsalicylsaeure
5-FLUORO-2-HYDROXYBENZOIC ACID · BUTTPARK 34\01-09 · 5-Fluorosalicylic · RARECHEM AL BE 0856 · 5-FLUOROSALICYLIC ACID · 5-FluoroSallicylicAcid · 5-FluorosalicylicAcid>2-carboxy-4-fluorophenol · 5-fluoro-2-hydroxybenzoic
Identifikatoren & physikalische Daten
| CAS No. | 345-16-4 |
|---|---|
| Summenformel | C7H5FO3 |
| Durchschnittliche Molmasse | 156,11 g/mol |
| Monoisotopische Masse | 156,02227224 g/mol |
| SMILES | O=C(O)c1cc(F)ccc1O |
| InChIKey | JWPRICQKUNODPZ-UHFFFAOYSA-N |
| PubChem CID | 67658 |
| ChEMBL | CHEMBL229239 |
| EC No. | 206-455-3 |
| DTXSID | DTXSID00188054 |
| Lokaler Name | 5-Fluorsalicylsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 160 |
| Schmelzpunkt | 177-179 °C (lit.) |
| Siedepunkt | 307.4±27.0 °C(Predicted) |
| Dichte | 1.3290 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.68±0.10(Predicted) |
| Farbe | light brown |
| Löslichkeit | Slightly soluble in water. |
| BRN | 2209120 |
| InChI | InChI=1S/C7H5FO3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,9H,(H,10,11) |
| InChIKey | JWPRICQKUNODPZ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(F)=CC=C1O |
| CAS Datenbank | 345-16-4(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 5-fluoro-2-hydroxy-(345-16-4) |
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 49 reports by companies from 8 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 |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38-37/38-36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
5-Fluorosalicylic acid (FSA) is prepared by reacting p-fluorophenol with carbon dioxide under heated and pressurised conditions in the presence of an alkaline catalyst. It is an excellent chelating agent which forms highly fluorescent ternary complexes with terbium ions (Tb³⁺), and is utilised in immunological assays. FSA also serves as a building block for active pharmaceutical ingredients (APIs), such as fluorinated deferoxamine used in the treatment of chronic iron overload.
Verwenden
5-Fluorosalicylic acid was used as internal standard in the quantification of salicylic acid.