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4-Nitrobenzaldehyd
P-NITROBENZALDEHYDE · 4-FORMYLNITROBENZENE · p-Formylnitrobenzene · 4-NitrobenzaL · obenzaldehyde-D5 · AKOS BBS-00003206 · 4-nitro-benzaldehyd · 4-NITROBENZALDEHYDE
Identifikatoren & physikalische Daten
| CAS No. | 555-16-8 |
|---|---|
| Summenformel | C7H5NO3 |
| Durchschnittliche Molmasse | 151,12 g/mol |
| Monoisotopische Masse | 151,02694302 g/mol |
| SMILES | O=Cc1ccc([N+](=O)[O-])cc1 |
| InChIKey | BXRFQSNOROATLV-UHFFFAOYSA-N |
| PubChem CID | 541 |
| ChEMBL | CHEMBL164236 |
| ChEBI | CHEBI:66926 |
| EC No. | 209-084-5 |
| DTXSID | DTXSID5022061 |
| Lokaler Name | 4-Nitrobenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 62,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 156 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| SpringerMaterials Properties | Chemical shift |
| Dampfdruck | 0.00354 [mmHg] |
| Physical Description | Light yellow powder[Sigma-Aldrich MSDS] |
| Ionization Efficiency | Positive-0.092.7Agilent XCTElectrospray ionizationformic acid (5.3nM) |
| Schmelzpunkt | 103-106 °C(lit.) |
| Siedepunkt | 273.1°C (rough estimate) |
| Dichte | 1,496 g/cm3 |
| Brechungsindex | 1.5800 (estimate) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | 2.34g/lSoluble in water, ethanol, benzene, glacial acetic acid. Slightly soluble in ether. |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to brown |
| Geruch | Odorless |
| Merck | 14,6587 |
| BRN | 386796 |
| InChI | 1S/C7H5NO3/c9-5-6-1-3-7(4-2-6)8(10)11/h1-5H |
| InChIKey | BXRFQSNOROATLV-UHFFFAOYSA-N |
| SMILES | [O-][N+](=O)c1ccc(C=O)cc1 |
| CAS Datenbank | 555-16-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzaldehyde, 4-nitro-(555-16-8) |
| EPA chemische Informationen | Benzaldehyde, 4-nitro- (555-16-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (35.3%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P272, P273, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P333+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 68 reports by companies from 13 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 4-nitro-Status: Active Update: 25-04-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/23721Benzaldehyde, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes somnolence, cyanosis, normocytic anemia, tetany, and dyspnea in oral lethal-dose studies of rats[RTECS] An irritantMay cause skin sensitization, based on QSAR modelingProlonged or repeated exposure may cause narcosis[Sigma-Aldrich MSDS] See Nitrobenzene and Benzaldehyde. See 3-Nitrobenzaldehyde. |
| Hazard Classes and Categories | Skin Irrit. 2 (35.3%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29130000 |
| RTECS-Nr. | CU7350000 |
| R-Sätze (R) | 36-43-52/53-36/37/38-68 |
| Toxizität | LD50 orally in Rabbit: 4700 mg/kg LD50 dermal Rat 16000 mg/kg |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36/37-61-24/25-36/37/39-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
4-Nitrobenzaldehyde is a benzaldehyde with a nitro group in the para position. It is used as a reagent in decarboxylative aldol reactions that are catalyzed by lipases and proteases in organic co-solvent mixtures.