HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 73758Erstellt: 26. Oktober 2026
4-Acetamido-3-nitrobenzoesure
IFLAB-BB F0848-0321 · RARECHEM AL BO 2003 · 4-acetamido-3-nitrobenzoate · 4-ACETAMIDO-3-NITROBENZOIC ACID · 4-ACETAMINO-3-NITROBENZOIC ACID · 4-Acetimido-3-Nitro-benzoic acid · 4-ACETYLAMINO-3-NITROBENZOIC ACID · 4-(acetylamino)-3-nitro-benzoicaci
https://huagongshe.com/de/chemical/73758
Identifikatoren & physikalische Daten
| CAS No. | 1539-06-6 |
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| Summenformel | C9H8N2O5 |
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| Durchschnittliche Molmasse | 224,17 g/mol |
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| Monoisotopische Masse | 224,04332136 g/mol |
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| SMILES | CC(=O)Nc1ccc(C(=O)O)cc1[N+](=O)[O-] |
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| InChIKey | BRQIMWBIZLRLSV-UHFFFAOYSA-N |
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| PubChem CID | 73758 |
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| ChEMBL | CHEMBL111082 |
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| EC No. | 216-265-2 |
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| DTXSID | DTXSID3061766 |
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| Lokaler Name | 4-Acetamido-3-nitrobenzoesure |
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Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
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| Polarare Oberfläche (TPSA) | 112 |
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| H-Brücken-Donoren | 2 |
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| H-Brücken-Akzeptoren | 5 |
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| Frei drehbare Bindungen | 2 |
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| Schwere Atome | 16 |
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| Formalladung | 0 |
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| Komplexität | 312 |
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| Schmelzpunkt | 220-224 °C (lit.) |
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| Siedepunkt | 365.56°C (rough estimate) |
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| Dichte | 1.4656 (rough estimate) |
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| Brechungsindex | 1.5570 (estimate) |
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| Lagerbedingungen | 2-8°C |
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| pKa (Säurekonstante) | 3.62±0.10(Predicted) |
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| Aggregatzustand | solid |
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| BRN | 2217819 |
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| InChI | 1S/C9H8N2O5/c1-5(12)10-7-3-2-6(9(13)14)4-8(7)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14) |
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| InChIKey | BRQIMWBIZLRLSV-UHFFFAOYSA-N |
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| SMILES | CC(=O)Nc1ccc(cc1[N+]([O-])=O)C(O)=O |
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| CAS Datenbank | 1539-06-6(CAS DataBase Reference) |
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| EPA chemische Informationen | Benzoic acid, 4-(acetylamino)-3-nitro- (1539-06-6) |
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Sicherheit & Vorschriften
| GHS-Einstufung | WarningH317 (90.7%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 2 notifications to the ECHA C&L Inventory. |
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| Regulatorische Informationen | PMN - indicates a commenced PMN (Pre-Manufacture Notices) substance. |
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| Hazard Classes and Categories | Skin Sens. 1 (90.7%) |
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| Wassergefährdungsklasse (WGK) | 3 |
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| TSCA-Inventar-Status | TSCA listed |
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| Zollcode | 29242990 |
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| R-Sätze (R) | 43-36/37/38 |
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| Gefahrensymbole | Xi |
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| Sicherheitshinweise (S) | 36/37-37/39-26-36 |
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| Lagerklasse | 11 - Combustible Solids |
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| Gefahrenklasse | Skin Sens. 1 |
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