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2-Chloro-4-nitro-1H-imidazole
2-Chloro-4-nitro-1H-imidazole · TIMTEC-BB SBB000100 · 2-Chloro-4-nitro-1H- · 2-Chloro-5-nitroimidazole · 2-CHLORO-4-NITROIMIDAZOLE · Medetomidine Impurity 122 · 2-Chloro-4(5)-nitroiMidazole · 5-chloro-2-nitro-1H-iMidazole
Identifikatoren & physikalische Daten
| CAS No. | 57531-37-0 |
|---|---|
| Summenformel | C3H2ClN3O2 |
| Durchschnittliche Molmasse | 147,52 g/mol |
| Monoisotopische Masse | 146,983554 g/mol |
| SMILES | O=[N+]([O-])c1cnc(Cl)[nH]1 |
| InChIKey | BOJZBRDIZUHTCE-UHFFFAOYSA-N |
| PubChem CID | 42409 |
| EC No. | 611-554-3 |
| DTXSID | DTXSID90206150 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 125 |
| LogP (Verteilungskoeffizient) | 0.66 |
| Schmelzpunkt | 216-217 °C |
| Siedepunkt | 386.8±34.0 °C(Predicted) |
| Dichte | 1.740±0.06 g/cm3(Predicted) |
| Lagerbedingungen | under inert gas (nitrogen or Argon) at 2-8°C |
| Löslichkeit | DMSO (Slightly, Sonicated), Methanol (Slightly, Sonicated) |
| pKa (Säurekonstante) | 5.65±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Off-White to Pale Beige |
| InChI | InChI=1S/C3H2ClN3O2/c4-3-5-1-2(6-3)7(8)9/h1H,(H,5,6) |
| InChIKey | BOJZBRDIZUHTCE-UHFFFAOYSA-N |
| SMILES | C1(Cl)NC([N+]([O-])=O)=CN=1 |
| CAS Datenbank | 57531-37-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (2 of 4) of reports.WarningH315 (50%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | REACH registered substance: 2-chloro-4-nitro-1H-imidazole (EC: 611-554-3) |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Zollcode | 2933299090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Gefahrenklasse | IRRITANT |
Anwendungen & Verwendung
Verwenden
4-Nitroimidazole derivative with poetenial use as radiosensitizers of hypoxic cells. 2-Chloro-4-nitroimidazole is used in the preparation of antitubercular nitroimidazoles.