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2-Brom-5-nitroanilin
AKOS BBS-00001987 · 2-Bromo-5-nitroaniL · 2-BROMO-5-NITROANILINE · 2-Bromo-5-nitroaniline,98% · 2-Bromo-5-nitroaniline >2-Bromo-5-nitroaniline 98% · 3-Amino-4-bromonitrobenzene · Benzenamine, 2-bromo-5-nitro- · 2-Bromo-5-nitroaniline, GC 98%
Identifikatoren & physikalische Daten
| CAS No. | 10403-47-1 |
|---|---|
| Summenformel | C6H5BrN2O2 |
| Durchschnittliche Molmasse | 217,02 g/mol |
| Monoisotopische Masse | 215,9534395 g/mol |
| SMILES | Nc1cc([N+](=O)[O-])ccc1Br |
| InChIKey | BAAUCXCLMDAZEL-UHFFFAOYSA-N |
| PubChem CID | 82607 |
| ChEMBL | CHEMBL106285 |
| EC No. | 233-874-9 |
| DTXSID | DTXSID50146225 |
| Lokaler Name | 2-Brom-5-nitroanilin |
Chemische & physikalische Eigenschaften
| XLogP | 2,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 71,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 159 |
| Schmelzpunkt | 139-141 °C (lit.) |
| Siedepunkt | 334.5±22.0 °C(Predicted) |
| Dichte | 1.7917 (rough estimate) |
| Brechungsindex | 1.5150 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| pKa (Säurekonstante) | 0.49±0.10(Predicted) |
| Aggregatzustand | Fine Crystalline Needles or Crystalline Powder |
| Farbe | Dark yellow to khaki |
| Löslichkeit | slightly soluble |
| BRN | 2803492 |
| InChI | 1S/C6H5BrN2O2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H,8H2 |
| InChIKey | BAAUCXCLMDAZEL-UHFFFAOYSA-N |
| SMILES | Nc1cc(ccc1Br)[N+]([O-])=O |
| CAS Datenbank | 10403-47-1(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Bromo-5-nitroaniline(10403-47-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (15.2%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, 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 46 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (15.2%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2811 6.1/PG 3 |
| Zollcode | 29214200 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | 6.1Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
2-Bromo-5-nitroaniline reacts with phosgene iminium chloride to give a dimethylcarbamimidic chloride intermediate, which is then treated with primary amines to form guanidinyl derivatives and ultimately 5-nitrobenzimidazole derivatives[1]. 2-Bromo-5-nitroaniline can be acetylated and then thionated to give the corresponding thioamide, or heated with an amide and POCl3 in toluene to afford amidine derivatives[2].