HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Hydroxy-4-nitrobenzaldehyd
5-ForMyl-2-nitrophenol · 3-ForMyl-6-nitrophenol · 3-HYDROXY-4-NITROBENZALDEHYDE · Benzaldehyde, 3-hydroxy-4-nitro- · 3-Hydroxy-4-nitrobenzaldehyde>3-Hydroxy-4-nitrobenzaldehyde 97% · 3-Hydroxy-4-nitrobenzaldehyde ISO 9001：2015 REACH
Identifikatoren & physikalische Daten
| CAS No. | 704-13-2 |
|---|---|
| Summenformel | C7H5NO4 |
| Durchschnittliche Molmasse | 167,12 g/mol |
| Monoisotopische Masse | 167,02185764 g/mol |
| SMILES | O=Cc1ccc([N+](=O)[O-])c(O)c1 |
| InChIKey | AUBBVPIQUDFRQI-UHFFFAOYSA-N |
| PubChem CID | 69712 |
| EC No. | 211-879-7 |
| DTXSID | DTXSID40220669 |
| Lokaler Name | 3-Hydroxy-4-nitrobenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 188 |
| Schmelzpunkt | 127-131 °C (lit.) |
| Siedepunkt | 303.3±27.0 °C(Predicted) |
| Dichte | 1.500±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 6.14±0.13(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | yellow |
| BRN | 2556882 |
| InChI | 1S/C7H5NO4/c9-4-5-1-2-6(8(11)12)7(10)3-5/h1-4,10H |
| InChIKey | AUBBVPIQUDFRQI-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(c(O)c1)[N+]([O-])=O |
| CAS Datenbank | 704-13-2(CAS DataBase Reference) |
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 41 reports by companies from 4 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 | 29130000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Hydroxy-4-nitrobenzaldehyde is the aldehyde component in a study of an enantioselective thioester aldol reaction. This reaction has been catalyzed by copper(II) triflate in the presence of a chiral bisoxazoline ligand. The product has been used as a chromophoric substrate for probing the catalytic mechanism of horse liver alcohol dehydrogenase.