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5-Methoxy-2-nitrobenzoic acid
6-Nitro-m-anisicacid · 5-methoxy-2-nitrobenzoate · 5-Methoxy-nitrobenzoic Acid · 5-METHOXY-2-NITROBENZOIC ACID · 2-nitro-5-methoxybenzoic acid · 5-Methoxy-2-nitrobenzoicAcid>Benzoic acid, 5-methoxy-2-nitro- · 5-Methoxy-2-nitrobenzoic acid,97% · 5-Methoxy-2-nitrobenzoic acid 97%
Identifikatoren & physikalische Daten
| CAS No. | 1882-69-5 |
|---|---|
| Summenformel | C8H7NO5 |
| Durchschnittliche Molmasse | 197,14 g/mol |
| Monoisotopische Masse | 197,03242232 g/mol |
| SMILES | COc1ccc([N+](=O)[O-])c(C(=O)O)c1 |
| InChIKey | URADKXVAIGMTEG-UHFFFAOYSA-N |
| PubChem CID | 339209 |
| EC No. | 606-135-7 |
| DTXSID | DTXSID90320805 |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| 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 | 125-130 °C (lit.) |
| Siedepunkt | 334.23°C (rough estimate) |
| Dichte | 1.430 |
| Brechungsindex | 1.5700 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | soluble in Methanol |
| pKa (Säurekonstante) | 2.06±0.25(Predicted) |
| Aggregatzustand | Granules |
| Farbe | Beige to gray or brown |
| BRN | 1877657 |
| InChI | InChI=1S/C8H7NO5/c1-14-5-2-3-7(9(12)13)6(4-5)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | URADKXVAIGMTEG-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC(OC)=CC=C1[N+]([O-])=O |
| CAS Datenbank | 1882-69-5(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (12.5%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, 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 8 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 01-12-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/18568 |
| Hazard Classes and Categories | Acute Tox. 4 (12.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29182900 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 37/39-26-37 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
5-Methoxy-2-nitrobenzoic acid is used in the synthesis of Cathepsin S inhibitors with antitumor applications. In addition, 2-aminocombretastatin derivatives with potential as antimitotic agents are synt hesized using this compound.