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4,5-Dimethoxy-2-nitrobenzoesure
6-NITROVERATRIC ACID · 4-Nitroveratic acid · RARECHEM AL BO 1523 · 6-Nitroveratriceacid · 4,5-Dimethoxy-2-nitr · 6-Nitroveratricacid,99% · 6-NITROVERATRIC ACID 99% · 4,5-Dimethoxy-2-nitrobenzoic
Identifikatoren & physikalische Daten
| CAS No. | 4998-07-6 |
|---|---|
| Summenformel | C9H9NO6 |
| Durchschnittliche Molmasse | 227,17 g/mol |
| Monoisotopische Masse | 227,04298701 g/mol |
| SMILES | COc1cc(C(=O)O)c([N+](=O)[O-])cc1OC |
| InChIKey | WWCMFGBGMJAJRX-UHFFFAOYSA-N |
| PubChem CID | 78690 |
| EC No. | 225-657-2 |
| DTXSID | DTXSID90198162 |
| Lokaler Name | 4,5-Dimethoxy-2-nitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 102 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 276 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 195-197 °C(lit.) |
| Siedepunkt | 368.87°C (rough estimate) |
| Dichte | 1.4777 (rough estimate) |
| Brechungsindex | 1.5800 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly)Insoluble in water. Soluble in DMSO and methanol. Solubility in hot 1mol/L NaOH (almost transparency). |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 2.34±0.25(Predicted) |
| Farbe | Yellow |
| BRN | 2123903 |
| InChI | InChI=1S/C9H9NO6/c1-15-7-3-5(9(11)12)6(10(13)14)4-8(7)16-2/h3-4H,1-2H3,(H,11,12) |
| InChIKey | WWCMFGBGMJAJRX-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(OC)=C(OC)C=C1[N+]([O-])=O |
| CAS Datenbank | 4998-07-6(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 47 reports by companies from 7 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 | 29189900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4,5-Dimethoxy-2-nitrobenzoic acid was used in the synthesis of 4,5-dimethoxy-2-nitrobenzamide and 6,7-dimethoxyquinazoline derivatives.