HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Nitro-p-anissure
3-NITRO-4-METHOXY BENZOIC ACID · 3-Nitro-p-anissure · RARECHEM AL BO 1904 · 3-NITRO-P-ANISIC ACID · LABOTEST-BB LT00089292 · Dabigatran Impurity 63 · p-Anisic acid, 3-nitro- · 4-methoxy-3-nitro-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 89-41-8 |
|---|---|
| Summenformel | C8H7NO5 |
| Durchschnittliche Molmasse | 197,14 g/mol |
| Monoisotopische Masse | 197,03242232 g/mol |
| SMILES | COc1ccc(C(=O)O)cc1[N+](=O)[O-] |
| InChIKey | ANXBDAFDZSXOPQ-UHFFFAOYSA-N |
| PubChem CID | 66640 |
| EC No. | 201-906-0 |
| DTXSID | DTXSID0058988 |
| Lokaler Name | 3-Nitro-p-anissure |
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 |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 192-194 °C (lit.) |
| Siedepunkt | 334.23°C (rough estimate) |
| Dichte | 1.5023 (rough estimate) |
| Dampfdruck | 0.001Pa at 20℃ |
| Brechungsindex | 1.5700 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.85±0.10(Predicted) |
| Farbe | Light yellow |
| BRN | 2115073 |
| InChI | 1S/C8H7NO5/c1-14-7-3-2-5(8(10)11)4-6(7)9(12)13/h2-4H,1H3,(H,10,11) |
| InChIKey | ANXBDAFDZSXOPQ-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1[N+]([O-])=O)C(O)=O |
| LogP (Verteilungskoeffizient) | 1.41 at 23℃ and pH6.3-6.6 |
| CAS Datenbank | 89-41-8(CAS DataBase Reference) |
| NIST chemische Informationen | Benzoic acid, 4-methoxy-3-nitro-(89-41-8) |
| EPA chemische Informationen | Benzoic acid, 4-methoxy-3-nitro- (89-41-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6.2% (3 of 48) of reports.WarningH302 (83.3%): 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 48 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 12-05-2014 https://echa.europa.eu/registration-dossier/-/registered-dossier/7180Benzoic acid, 4-methoxy-3-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (83.3%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29189900 |
| R-Sätze (R) | 22-51 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 Oral |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-Methoxy-3-nitrobenzoic acid is a substituted nitrobenzoic acid reagent for proteomics and organic synthesis research.