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2-Chlor-3-nitrobenzoesaeure
2-Chloro-3-nitrobenz · Mesalamine Impurity 7 · Chloro-3-nitrobenzoica · 2-chloro-3-nitrobenzoic · Mesalamine EP Impurity Q · 2-CHLORO-3-NITROBENZOIC ACID · 2-Chloro-3-carboxynitrobenzene · 2-Chloro-3-nitrobenzoicAcid>Benzoic acid, 2-chloro-3-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 3970-35-2 |
|---|---|
| Summenformel | C7H4ClNO4 |
| Durchschnittliche Molmasse | 201,56 g/mol |
| Monoisotopische Masse | 200,98288529 g/mol |
| SMILES | O=C(O)c1cccc([N+](=O)[O-])c1Cl |
| InChIKey | JRQDVRIQJJPHEQ-UHFFFAOYSA-N |
| PubChem CID | 19870 |
| EC No. | 223-590-3 |
| DTXSID | DTXSID30192785 |
| Lokaler Name | 2-Chlor-3-nitrobenzoesaeure |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 83,1 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 227 |
| Schmelzpunkt | 183-187 °C (lit.) |
| Siedepunkt | 359.9±27.0 °C(Predicted) |
| Dichte | 1.6620 |
| Brechungsindex | 1.6000 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Powder |
| pKa (Säurekonstante) | pK1: 2.02 (25°C) |
| Farbe | White to cream-yellow with a green cast |
| BRN | 645427 |
| InChI | InChI=1S/C7H4ClNO4/c8-6-4(7(10)11)2-1-3-5(6)9(12)13/h1-3H,(H,10,11) |
| InChIKey | JRQDVRIQJJPHEQ-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C1=CC=CC([N+]([O-])=O)=C1Cl |
| CAS Datenbank | 3970-35-2(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (97.8%): 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 45 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (97.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29163990 |
| R-Sätze (R) | 36/37/38-37/38-36 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
2-Chloro-3-nitrobenzoic acid is used in a microwave-promoted Ulmann condensation with 2-aminopyridines.