HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Hydroxy-3-nitrobenzaldehyd
3-NITRO-4-HYDROXYBENZALDEHYDE · 4-Formyl-2-nitrophenol · 4-Formyl-3-nitrophenol · AKOS B028742 · TIMTEC-BB SBB008631 · 4-Hydroxy-3-nitrobenzaL · 4-formyl-2-nitrophenolate · 4-HYDROXY-3-NITROBENZALDEHY
Identifikatoren & physikalische Daten
| CAS No. | 3011-34-5 |
|---|---|
| Summenformel | C7H5NO4 |
| Durchschnittliche Molmasse | 167,12 g/mol |
| Monoisotopische Masse | 167,02185764 g/mol |
| SMILES | O=Cc1ccc(O)c([N+](=O)[O-])c1 |
| InChIKey | YTHJCZRFJGXPTL-UHFFFAOYSA-N |
| PubChem CID | 18169 |
| ChEMBL | CHEMBL378361 |
| EC No. | 221-141-6 |
| DTXSID | DTXSID80184195 |
| Lokaler Name | 4-Hydroxy-3-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 | 140-142 °C (lit.) |
| Siedepunkt | 295.67°C (rough estimate) |
| Dichte | 1.5216 (rough estimate) |
| Brechungsindex | 1.6280 (estimate) |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | 4.99±0.14(Predicted) |
| Farbe | light yellow |
| BRN | 2047884 |
| Henry-Konstante | 9.4×100 mol/(m3Pa) at 25℃, Schwarzenbach et al. (1988) |
| InChI | InChI=1S/C7H5NO4/c9-4-5-1-2-7(10)6(3-5)8(11)12/h1-4,10H |
| InChIKey | YTHJCZRFJGXPTL-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC=C(O)C([N+]([O-])=O)=C1 |
| CAS Datenbank | 3011-34-5(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Hydroxy-3-nitrobenzaldehyde(3011-34-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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.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 | Skin Irrit. 2 (100%)Eye Irrit. 2A (100%)STOT SE 3 (97.9%) |
| F | 10 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29130000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Gefahrenklasse | IRRITANT, AIR SENSITIVE |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Hydroxy-3-nitrobenzaldehyde is an Intermediate used in synthesis of novel amodiaquine analogs as potential antimalarial and antifilarial compounds.