HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Fluorphenylessigsaeure
O-fluorine acid · RARECHEM AL BO 0110 · 2-Fluorophenylacetic · o-flurophenylacetic acid · 2-Fluorphenylessigsaeure · 2-fluoro-benzeneaceticaci · 2-FLUOROPHENYLACETIC ACID · O-FLUOROPHENYLACETIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 451-82-1 |
|---|---|
| Summenformel | C8H7FO2 |
| Durchschnittliche Molmasse | 154,14 g/mol |
| Monoisotopische Masse | 154,04300768 g/mol |
| SMILES | O=C(O)Cc1ccccc1F |
| InChIKey | RPTRFSADOICSSK-UHFFFAOYSA-N |
| PubChem CID | 67979 |
| EC No. | 207-196-9 |
| DTXSID | DTXSID1060007 |
| Lokaler Name | 2-Fluorphenylessigsaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 60-62 °C (lit.) |
| Siedepunkt | 203.5°C (rough estimate) |
| Dichte | 1.1850 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.01±0.10(Predicted) |
| Farbe | Off-White |
| BRN | 775955 |
| InChI | InChI=1S/C8H7FO2/c9-7-4-2-1-3-6(7)5-8(10)11/h1-4H,5H2,(H,10,11) |
| InChIKey | RPTRFSADOICSSK-UHFFFAOYSA-N |
| SMILES | C1(CC(O)=O)=CC=CC=C1F |
| CAS Datenbank | 451-82-1(CAS DataBase Reference) |
| NIST chemische Informationen | O-fluorophenylacetic acid(451-82-1) |
| EPA chemische Informationen | Benzeneacetic acid, 2-fluoro- (451-82-1) |
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 48 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 (100%) |
| F | 13 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| R-Sätze (R) | 38-36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 22-24/25-36/37/39-27-26 |
| Gefahrenklasse | IRRITANTSkin Irrit. 2 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Fluorophenylacetic acid was used: in the synthesis of thiazolino[3,2-c]pyrimidin-5,7-diones and N-[2-(3,4-dichlorophenyl)-ethyl]-N′-[2-(2-fluorophenyl)-ethyl]-ethane-1,2-diamineas chiral derivatizing agent for determination of enantiomeric composition of chiral, nonracemic compounds by 19F NMR spectroscopy