HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Bromo-2-fluorobenzeneboronic acid
RARECHEM AH PB 0054 · 1-Borono-4-bromo-2-fluorobenzene · 4-BROMO-2-FLUOROPHENYLBORONIC ACID · 4-BROMO-2-FLUOROBENZENEBORONIC ACID · 4-Bromo-2-fluorobenzeneboronicacid98% · B-(4-bromo-2-fluorophenyl)boronic acid · 4-Bromo-2-fluorobenzeneboronic acid 98% · Boronic acid, B-(4-bromo-2-fluorophenyl)-
Identifikatoren & physikalische Daten
| CAS No. | 216393-64-5 |
|---|---|
| Summenformel | C6H5BBrFO2 |
| Durchschnittliche Molmasse | 218,82 g/mol |
| Monoisotopische Masse | 217,95500012 g/mol |
| SMILES | OB(O)c1ccc(Br)cc1F |
| InChIKey | PKZHIIVZRPUZSU-UHFFFAOYSA-N |
| PubChem CID | 2773333 |
| EC No. | 681-891-9 |
| DTXSID | DTXSID10378383 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 40,5 |
|---|---|
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 136 |
| Schmelzpunkt | 238-242°C |
| Siedepunkt | 310.6±52.0 °C(Predicted) |
| Dichte | 1.75±0.1 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| pKa (Säurekonstante) | 8.12±0.58(Predicted) |
| Aggregatzustand | solid |
| Löslichkeit | Insoluble in water. |
| InChI | InChI=1S/C6H5BBrFO2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H |
| InChIKey | PKZHIIVZRPUZSU-UHFFFAOYSA-N |
| SMILES | B(C1=CC=C(Br)C=C1F)(O)O |
| CAS Datenbank | 216393-64-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (20%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (20%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2931900090 |
| R-Sätze (R) | 36/37/38-36-22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2 |
Anwendungen & Verwendung
Verwenden
It is a pharmaceutical intermediate. Arylboronic acids undergo cross-coupling with arenediazonium tetrafluoroborates in dioxane or methanol, catalyzed by palladium acetate in the absence of both added base and phosphine ligand.