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3,4-Dinitrobenzoesure
NSC 60713 · RARECHEM AL BO 0260 · LABOTEST-BB LT00455432 · 3,4-DINITROBENZOIC ACID · 3,4-DinitrobenzoicAcid>Benzoic acid, 3,4-dinitro- · 3,4-Dinitrobenzoic acid,99% · 3,4-Dinitrobenzoic acid 99% · 1-Carboxy-3,4-dinitrobenzene
Identifikatoren & physikalische Daten
| CAS No. | 528-45-0 |
|---|---|
| Summenformel | C7H4N2O6 |
| Durchschnittliche Molmasse | 212,12 g/mol |
| Monoisotopische Masse | 212,00693585 g/mol |
| SMILES | O=C(O)c1ccc([N+](=O)[O-])c([N+](=O)[O-])c1 |
| InChIKey | OMVRRHJJQILIJX-UHFFFAOYSA-N |
| PubChem CID | 10709 |
| ChEMBL | CHEMBL1882824 |
| EC No. | 208-433-9 |
| DTXSID | DTXSID1060180 |
| Lokaler Name | 3,4-Dinitrobenzoesure |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 129 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 6 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 15 |
| Formalladung | 0 |
| Komplexität | 293 |
| Stoffklassen | Nitrogen Compounds -> Nitrobenzoic Acids |
| Dampfdruck | 0.00000141 [mmHg] |
| Physical Description | Off-white or yellow crystalline solid[Alfa Aesar MSDS] |
| Schmelzpunkt | 163-166 °C |
| Siedepunkt | 351.93°C (rough estimate) |
| Dichte | 1.7333 (rough estimate) |
| Brechungsindex | 1.5300 (estimate) |
| pKa (Säurekonstante) | pK1:2.82 (25°C) |
| Farbe | Light orange to Yellow to Green |
| Löslichkeit | 6.7g/L(25 ºC) |
| Merck | 14,3275 |
| BRN | 2055333 |
| CAS Datenbank | 528-45-0(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 3,4-dinitro- (528-45-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.8%): Causes skin irritation [Warning Skin corrosion/irritation]P203, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P318, 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 46 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Gefahrenübersicht | A skin and strong eye irritantSuspected mutagen[Alfa Aesar MSDS] See 3-Nitrobenzoic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29163990 |
| RTECS-Nr. | DG9140650 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37/39-26-37/39 |
Anwendungen & Verwendung
Verwenden
3,4-Dinitrobenzoic Acid, is used for the synthesis of more complex compounds such as metabolites of Brimonidine (B677520). It is also a specific substrate of glutathione S-transferase (GST), that can be used for the enzyme imaging and studies. It is an important corrosion inhibitor and is also used in photography.