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4-Nitrosalicylsure
2-HYDROXY-4-NITROBENZOIC ACID · 4-nitro-salicylsaure · 4-nitro-salicylicaci · 4-NITROSALICYLIC ACID · P-NITRO SALICYLIC ACID · 4-NitrosalicylicAcid>2-Hydroxy-nitrobenzoic acid · Metoclopramide Impurity 103 · 2-hydroxy-4-nitro-benzoicaci
Identifikatoren & physikalische Daten
| CAS No. | 619-19-2 |
|---|---|
| Summenformel | C7H5NO5 |
| Durchschnittliche Molmasse | 183,12 g/mol |
| Monoisotopische Masse | 183,01677226 g/mol |
| SMILES | O=C(O)c1ccc([N+](=O)[O-])cc1O |
| InChIKey | UKWUOTZGXIZAJC-UHFFFAOYSA-N |
| PubChem CID | 69266 |
| ChEMBL | CHEMBL4062583 |
| EC No. | 210-584-0 |
| DTXSID | DTXSID5060695 |
| Lokaler Name | 4-Nitrosalicylsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 103 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 223 |
| Schmelzpunkt | 235-239 °C (lit.) |
| Siedepunkt | 316.77°C (rough estimate) |
| Dichte | 1.6074 (rough estimate) |
| Brechungsindex | 1.6280 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| pKa (Säurekonstante) | 2.11±0.13(Predicted) |
| Aggregatzustand | Solid or Crystalline Powder |
| Farbe | White to pale brown |
| InChI | InChI=1S/C7H5NO5/c9-6-3-4(8(12)13)1-2-5(6)7(10)11/h1-3,9H,(H,10,11) |
| InChIKey | UKWUOTZGXIZAJC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=C([N+]([O-])=O)C=C1O |
| CAS Datenbank | 619-19-2(CAS DataBase Reference) |
| EPA chemische Informationen | Benzoic acid, 2-hydroxy-4-nitro- (619-19-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.3% (1 of 44) of reports.WarningH302 (95.5%): 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 44 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (95.5%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29182900 |
| RTECS-Nr. | VO5300100 |
| R-Sätze (R) | 22-36/37/38 |
| Toxizität | LD50 orl-mus: 650 mg/kg ZNTFA2 6B,183,51 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
4-Nitrosalicylic Acid is a metabolite in the degradation pathway of 2-chloro-4-nitrobenzoic acid by acinetobacter strain RKJ12.