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N,N-Dimethyl-4-nitroanilin
4-Nitrodimethylaniline · p-Nitro-N,N-dimethylaniline · p-Nitrodimethylaniline · *Nintedanib Impurity 153 · N-Dimethyl-4-nitroaniline · n,n-dimethyl-p-nitro-anilin · 4-NITRO-N,N-DIMETHYLANILINE · N,N-DIMETHYL-P-NITROANILINE
Identifikatoren & physikalische Daten
| CAS No. | 100-23-2 |
|---|---|
| Summenformel | C8H10N2O2 |
| Durchschnittliche Molmasse | 166,18 g/mol |
| Monoisotopische Masse | 166,07422756 g/mol |
| SMILES | CN(C)c1ccc([N+](=O)[O-])cc1 |
| InChIKey | QJAIOCKFIORVFU-UHFFFAOYSA-N |
| PubChem CID | 7491 |
| ChEMBL | CHEMBL3098161 |
| EC No. | 202-832-1 |
| DTXSID | DTXSID4059209 |
| Lokaler Name | N,N-Dimethyl-4-nitroanilin |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 49,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 157 |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| LogP (Verteilungskoeffizient) | 2.27 |
| Schmelzpunkt | 163-165 °C |
| Siedepunkt | 314.38°C (rough estimate) |
| Dichte | 1.2275 (estimate) |
| Brechungsindex | 1.6273 (estimate) |
| Flammpunkt | 161~162℃ |
| Lagerbedingungen | -20°C Freezer, Under inert atmosphere |
| Löslichkeit | Chloroform (Slightly), Dichoromethane (Slightly)Soluble in dichloromethane. Insoluble in water. Solubility in hot methanol (almost transparency). |
| pKa (Säurekonstante) | 0.74±0.12(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Light Yellow to Yellow |
| BRN | 638087 |
| CAS Datenbank | 100-23-2(CAS DataBase Reference) |
| EPA chemische Informationen | Benzenamine, N,N-dimethyl-4-nitro- (100-23-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29214200 |
| RTECS-Nr. | BX7035000 |
| R-Sätze (R) | 36/37/38-23/24/25 |
| Toxizität | rat,LD,oral,> 500mg/kg (500mg/kg),National Academy of Sciences, National Research Council, Chemical-Biological Coordination Center, Review. Vol. 5, Pg. 11, 1953. |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 45-36/37/39-26 |
| Gefahrenklasse | 6.1 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
It is an aromatic intermediate and in the experimental and theoretical study of the structure of N,N-dimethyl-4-nitroaniline derivatives as model compounds for non-linear optical organic materials.