HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Nitro-o-anissure
NSC 229300 · RARECHEM AL BO 1464 · 4-Nitro-o-anisic acid · 2-Carboxy-5-nitroanisole · 2-Methoxy-4-nitrobenzoid acid · 2-METHOXY-4-NITROBENZOIC ACID · 4-NITRO-2-METHOXYBENZOIC ACID · Benzoic acid, 2-methoxy-4-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 2597-56-0 |
|---|---|
| Summenformel | C8H7NO5 |
| Durchschnittliche Molmasse | 197,14 g/mol |
| Monoisotopische Masse | 197,03242232 g/mol |
| SMILES | COc1cc([N+](=O)[O-])ccc1C(=O)O |
| InChIKey | KPJXEWJRJKEOCD-UHFFFAOYSA-N |
| PubChem CID | 75776 |
| EC No. | 219-998-6 |
| DTXSID | DTXSID20180636 |
| Lokaler Name | 4-Nitro-o-anissure |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| 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 | 146-148 °C (lit.) |
| Siedepunkt | 390.9±27.0 °C(Predicted) |
| Dichte | 1.430±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Storage temp. 2-8°C |
| Löslichkeit | Acetic Acid, Methanol |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.13±0.13(Predicted) |
| Farbe | White to Off-White |
| InChI | 1S/C8H7NO5/c1-14-7-4-5(9(12)13)2-3-6(7)8(10)11/h2-4H,1H3,(H,10,11) |
| InChIKey | KPJXEWJRJKEOCD-UHFFFAOYSA-N |
| SMILES | COc1cc(ccc1C(O)=O)[N+]([O-])=O |
| CAS Datenbank | 2597-56-0(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 45 reports by companies from 5 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) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Methoxy-4-nitrobenzoic Acid (cas# 2597-56-0) is a compound useful in organic synthesis.