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3-Nitrophenylboronic Acid
NSC 59739 · NSC 401539 · AKOS BRN-0128 · WLN: WNR CBQQ · RARECHEM AH PB 0140 · 3-Nitrophenylboronic · 3-Borononitrobenzene · 3-NITROPHENYLBORIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 13331-27-6 |
|---|---|
| Summenformel | C6H6BNO4 |
| Durchschnittliche Molmasse | 166,93 g/mol |
| Monoisotopische Masse | 167,03898807 g/mol |
| SMILES | O=[N+]([O-])c1cccc(B(O)O)c1 |
| InChIKey | ZNRGSYUVFVNSAW-UHFFFAOYSA-N |
| PubChem CID | 1677 |
| ChEMBL | CHEMBL20945 |
| EC No. | 603-734-5 |
| DTXSID | DTXSID2065416 |
Chemische & physikalische Eigenschaften
| Polarare Oberfläche (TPSA) | 86,3 |
|---|---|
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 169 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Schmelzpunkt | 284-285 °C (dec.) (lit.) |
| Siedepunkt | 363.3±44.0 °C(Predicted) |
| Dichte | 1.40±0.1 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Ethanol,Methanol,Ethersoluble in hot water |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 6.93±0.10(Predicted) |
| Farbe | Light yellow to pale brown |
| BRN | 2938638 |
| InChI | InChI=1S/C6H6BNO4/c9-7(10)5-2-1-3-6(4-5)8(11)12/h1-4,9-10H |
| InChIKey | ZNRGSYUVFVNSAW-UHFFFAOYSA-N |
| SMILES | B(C1=CC=CC([N+]([O-])=O)=C1)(O)O |
| CAS Datenbank | 13331-27-6(CAS DataBase Reference) |
| EPA chemische Informationen | Boronic acid, (3-nitrophenyl)- (13331-27-6) |
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 47 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Boronic acid, (3-nitrophenyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29310095 |
| RTECS-Nr. | CY8980000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-37/39-36 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Nitrophenylboronic Acid is a general reagent the preparation of carbon coated copper nanoparticles and nanowires for usage in Suzuki cross coupling reactions. Also it has been used in the synthesis of oxygenated cabazoles.