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2-Chlor-6-fluorbenzoesaeure
RARECHEM AL BO 0022 · LABOTEST-BB LT00454355 · 2-Chloro-6-flurobenzoic acid · 2-CHLORO-6-FLUOROBENZOIC ACID · 2-Chloro-6-fluorobenzoicacid97% · Benzoic acid, 2-chloro-6-fluoro- · 2-Chloro-6-fluorobenzoic Acid >2-CHLORO-6-FLUROBENZOIC ACID pure · 2-Chloro-6-fluorobenzoic acid 97%
Identifikatoren & physikalische Daten
| CAS No. | 434-75-3 |
|---|---|
| Summenformel | C7H4ClFO2 |
| Durchschnittliche Molmasse | 174,55 g/mol |
| Monoisotopische Masse | 173,98838527 g/mol |
| SMILES | O=C(O)c1c(F)cccc1Cl |
| InChIKey | XNTIGDVFBDJLTQ-UHFFFAOYSA-N |
| PubChem CID | 67947 |
| ChEMBL | CHEMBL578940 |
| EC No. | 207-105-2 |
| DTXSID | DTXSID20195841 |
| Lokaler Name | 2-Chlor-6-fluorbenzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 163 |
| LogP (Verteilungskoeffizient) | 2.11 |
| Schmelzpunkt | 155-157 °C(lit.) |
| Siedepunkt | 263.7±20.0 °C(Predicted) |
| Dichte | 1.4016 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 2.04±0.10(Predicted) |
| Farbe | White to Gray to Brown |
| BRN | 973857 |
| InChI | InChI=1S/C7H4ClFO2/c8-4-2-1-3-5(9)6(4)7(10)11/h1-3H,(H,10,11) |
| InChIKey | XNTIGDVFBDJLTQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=C(F)C=CC=C1Cl |
| CAS Datenbank | 434-75-3(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Chloro-6-fluorobenzoic acid(434-75-3) |
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 74 reports by companies from 7 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 | 29163900 |
| R-Sätze (R) | 36/37/38-37/38-36-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Chloro-6-fluorobenzoic Acid is a versatile reactant used in the synthesis of biaryls via decarboxylative Pd-catalyzed cross-coupling with aryl iodides. Also used in the preparation of fluorinated biaryls and heterobiaryls using copper catalyzed decarboxylative cross-coupling of aryl and heteroalyl iodides or bromides with potassium polyfluorobenzoates.