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(2,3-Difluorophenyl)boronic acid
2,3-Difl · RARECHEM AH PB 0166 · 2,3-Difluorophenylbo · Difluorophenylboronic aci · 2,3-difluorobenzorbic acid · 2,3-DIFLUOROPHENYLBORONIC ACID · 2,3-FLUOROBENZENE BORONIC ACID · 2,3-Dilfuorophenylboronic acid
Identifikatoren & physikalische Daten
| CAS No. | 121219-16-7 |
|---|---|
| Summenformel | C6H5BF2O2 |
| Durchschnittliche Molmasse | 157,91 g/mol |
| Monoisotopische Masse | 158,0350659 g/mol |
| SMILES | OB(O)c1cccc(F)c1F |
| InChIKey | SZYXKFKWFYUOGZ-UHFFFAOYSA-N |
| PubChem CID | 2734333 |
| EC No. | 601-759-6 |
| DTXSID | DTXSID90370224 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 40,5 |
|---|---|
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 134 |
| Schmelzpunkt | 95 °C (dec.) (lit.) |
| Siedepunkt | 274.8±50.0 °C(Predicted) |
| Dichte | 1.35±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 7.29±0.58(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to light beige |
| BRN | 6594341 |
| InChI | InChI=1S/C6H5BF2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3,10-11H |
| InChIKey | SZYXKFKWFYUOGZ-UHFFFAOYSA-N |
| SMILES | B(C1=CC=CC(F)=C1F)(O)O |
| CAS Datenbank | 121219-16-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (88.9%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (88.9%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (77.8%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]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 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (11.1%)Skin Irrit. 2 (88.9%)Eye Irrit. 2A (88.9%)STOT SE 3 (77.8%)Skin Irrit. 2 (100%)Eye Irrit. 2 (100%)STOT SE 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xn,Xi |
| Sicherheitshinweise (S) | 37/39-26-36/37 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2,3-Difluorophenylboronic acid is a useful reagent for the preparation of pharmaceutical and biologically active molecules.