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4-Nitrophenylessigsure
2-(4-NITROPHENYL)ACETIC ACID · 4-NITRO-A-TOLUIC ACID · 4-NITROBENZENEACETIC ACID · paraNitro Phenyl Acetic Acid · 4-Nitrophenylacetic · RARECHEM AL BO 0237 · -Nitro-a-toluic acid · 4-Nitrobenzencacetic
Identifikatoren & physikalische Daten
| CAS No. | 104-03-0 |
|---|---|
| Summenformel | C8H7NO4 |
| Durchschnittliche Molmasse | 181,15 g/mol |
| Monoisotopische Masse | 181,0375077 g/mol |
| SMILES | O=C(O)Cc1ccc([N+](=O)[O-])cc1 |
| InChIKey | YBADLXQNJCMBKR-UHFFFAOYSA-N |
| PubChem CID | 4661 |
| ChEBI | CHEBI:40443 |
| EC No. | 203-168-5 |
| DTXSID | DTXSID6059289 |
| Lokaler Name | 4-Nitrophenylessigsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 203 |
| Stoffklassen | Nitrogen Compounds -> Other Aromatics (Nitrogen) |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Chemical shift |
| LogP (Verteilungskoeffizient) | 1.54 |
| Dampfdruck | 0.0000291 [mmHg] |
| Physical Description | Pale yellow solid[Merck Index] Yellow powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 150-155 °C(lit.) |
| Siedepunkt | 314.24°C (rough estimate) |
| Dichte | 1.4283 (rough estimate) |
| Brechungsindex | 1.5468 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 3.85(at 25℃) |
| Farbe | Beige to yellow |
| pH | 2.98 at 22.8℃ and 10g/L |
| Löslichkeit | slightly soluble |
| Merck | 14,6621 |
| BRN | 1911801 |
| InChI | 1S/C8H7NO4/c10-8(11)5-6-1-3-7(4-2-6)9(12)13/h1-4H,5H2,(H,10,11) |
| InChIKey | YBADLXQNJCMBKR-UHFFFAOYSA-N |
| SMILES | OC(=O)Cc1ccc(cc1)[N+]([O-])=O |
| LogP (Verteilungskoeffizient) | 0.3 at 30℃ and pH7.72 |
| CAS Datenbank | 104-03-0(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Nitrophenylacetic acid (104-03-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (93.3%): 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 90 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 18-11-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/16775Benzeneacetic acid, 4-nitro-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritant[Alfa Aesar MSDS] See Nitrobenzene and Phenylacetic acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (93.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 3077 9 / PGIII |
| Zollcode | 29163900 |
| RTECS-Nr. | AJ1130010 |
| R-Sätze (R) | 36/37/38 |
| Toxizität | dnr-bcs 500 mg/disc MUREAV170,11,86 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 13 - Non Combustible Solids |
| Gefahrenklasse | Aquatic Acute 1Aquatic Chronic 1Eye Dam. 1 |
Anwendungen & Verwendung
Verwenden
Intermediate for dyestuffs, pharmaceuticals, penicillin precursors, local anesthetics.