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3-Methoxy-4-nitrobenzoesure
4-Nitro-m-anisic acid · 3-Methoxy-4-nitrobenzoic · 3-Methoxy-4-nitrobenzoicaci · 4-Nitro-3-methoxybenzoic acid · 3-Methoxy-4-Mitrobenzoic Acid · 3-METHOXY-4-NITROBENZOIC ACID · 3-METHOXY-4-NITROBENZOIC ACIID · 3-Methoxy-4-nitrobenzoicAcid>Benzoic acid, 3-methoxy-4-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 5081-36-7 |
|---|---|
| Summenformel | C8H7NO5 |
| Durchschnittliche Molmasse | 197,14 g/mol |
| Monoisotopische Masse | 197,03242232 g/mol |
| SMILES | COc1cc(C(=O)O)ccc1[N+](=O)[O-] |
| InChIKey | PWURRRRGLCVBMX-UHFFFAOYSA-N |
| PubChem CID | 78764 |
| EC No. | 225-793-2 |
| DTXSID | DTXSID50198840 |
| Lokaler Name | 3-Methoxy-4-nitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 92,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 236 |
| Schmelzpunkt | 233-235 °C (lit.) |
| Siedepunkt | 334.23°C (rough estimate) |
| Dichte | 1.5023 (rough estimate) |
| Brechungsindex | 1.5700 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 3.30±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| Löslichkeit | Insoluble in water. |
| BRN | 2696042 |
| InChI | InChI=1S/C8H7NO5/c1-14-7-4-5(8(10)11)2-3-6(7)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | PWURRRRGLCVBMX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C(OC)=C1 |
| CAS Datenbank | 5081-36-7(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (11.1%): Harmful if swallowed [Warning Acute toxicity, oral]P203, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P318, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 9 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (11.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | Cool, dry,tightly closed |
| Zollcode | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3-Methoxy-4-nitrobenzoic acid was used in detection of nitroaromatic compounds by CdSe- quantum dots capped with polyamidoamine dendrimer-1,12-diaminododecane core-generation 4 nanocomposites. It was used in the synthesis of vorozole derivatives.