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4-Bromo-2-methyl-6-nitroaniline
2-Amino-5-bromo-3-nitrotoluene · 4-BROMO-6-NITRO-O-TOLUIDINE · 4-broMo-2-Methyl-6-nitroanilin · 4-BROMO-2-METHYL-6-NITROANILINE · 2-Nitro-4-bromo-6-methylaniline · 4-Bromo-2-methyl-6-nitroaniline >4-Bromo-2-methyl-6-nitrobenzenamine · 4-BROMO-2-METHYL-6-NITRO-PHENYLAMINE · BenzenaMine, 4-broMo-2-Methyl-6-nitro-
Identifikatoren & physikalische Daten
| CAS No. | 77811-44-0 |
|---|---|
| Summenformel | C7H7BrN2O2 |
| Durchschnittliche Molmasse | 231,05 g/mol |
| Monoisotopische Masse | 229,96908956 g/mol |
| SMILES | Cc1cc(Br)cc([N+](=O)[O-])c1N |
| InChIKey | ZXFVKFUXKFPUQJ-UHFFFAOYSA-N |
| PubChem CID | 522679 |
| EC No. | 616-508-6 |
| DTXSID | DTXSID50335036 |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 71,8 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 183 |
| Schmelzpunkt | 143-147 °C |
| Siedepunkt | 326.8±37.0 °C(Predicted) |
| Dichte | 1.7207 (rough estimate) |
| Brechungsindex | 1.5150 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | -1.23±0.25(Predicted) |
| Farbe | Light yellow to Brown |
| Löslichkeit | Slightly soluble in water and soluble in hot methanol. |
| BRN | 3530524 |
| InChI | InChI=1S/C7H7BrN2O2/c1-4-2-5(8)3-6(7(4)9)10(11)12/h2-3H,9H2,1H3 |
| InChIKey | ZXFVKFUXKFPUQJ-UHFFFAOYSA-N |
| SMILES | C1(N)=C([N+]([O-])=O)C=C(Br)C=C1C |
| CAS Datenbank | 77811-44-0(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (17%): 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 47 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (17%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29214200 |
| R-Sätze (R) | 36/37/38-20/21/22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 26-36/37 |
| Gefahrenklasse | IRRITANTAcute Tox. 4 DermalEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
It is used in the design and synthesis of CK2 inhibitors and in the docking studies of novel telmisartan-glitazone hybrid analogs for the treatment of metabolic syndrome.