Introduction：Basic information about 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline CAS 641571-11-1, including its chemical name, molecular formula, synonyms, physicochemical properties, and safety information, etc.
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline Basic information
| Product Name: | 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline |
| Synonyms: | 1-(3-Amino-5-trifluoromethylphenyl)-4-methylimidazole;3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline;3-(4-Methyl-1-imidazolyl)-5-(trifluoromethyl)aniline;Nilotinib EP Impurity A;NILOTINIB IMPURITY 24;4-methyl-1H-imidazol-1-yl)-3-(trifluoromethyl) benzene amine;3-(trifluoromethyl)-5-(4-methyl-1H-imidazol-1-yl)benzenamine;3-(4-Methyl-iMidazol-1-yl)-5-trifluoro-MethylphenylaMine |
| CAS: | 641571-11-1 |
| MF: | C11H10F3N3 |
| MW: | 241.21 |
| EINECS: | 688-269-6 |
| Product Categories: | Nilotinib/Tasigna;Amines;Aromatics;Heterocycles;Intermediates & Fine Chemicals;Pharmaceuticals |
| Mol File: | 641571-11-1.mol |
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3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline Chemical Properties
| Melting point | 124-126°C |
| Boiling point | 372.14℃[at 101 325 Pa] |
| density | 1.35 |
| vapor pressure | 0Pa at 25℃ |
| storage temp. | Keep in dark place,Inert atmosphere,Room temperature |
| solubility | DMSO (Slightly), Methanol (Slightly) |
| form | powder to crystal |
| color | White to Light gray to Light yellow |
| Water Solubility | 228.6mg/L at 25℃ |
| InChI | InChI=1S/C11H10F3N3/c1-7-5-17(6-16-7)10-3-8(11(12,13)14)2-9(15)4-10/h2-6H,15H2,1H3 |
| InChIKey | WWTGXYAJVXKEKL-UHFFFAOYSA-N |
| SMILES | C1(N2C=C(C)N=C2)C=C(N)C=C(C(F)(F)F)C=1 |
| LogP | 2.42 |
| CAS DataBase Reference | 641571-11-1(CAS DataBase Reference) |
Safety Information
| Risk Statements | 41 |
| Safety Statements | 26-39 |
| RIDADR | 2811 |
| WGK Germany | WGK 3 |
| HazardClass | 6.1 |
| PackingGroup | Ⅲ |
| HS Code | 2933299090 |
| Storage Class | 6.1C - Combustible acute toxic Cat.3
toxic compounds or compounds which causing chronic effects |
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline Usage And Synthesis
| Description | 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline is a pharmaceutical intermediate component used in the preparation of Nilotinib for the treatment of a variety of leukaemias, including chronic myeloid leukaemia (CML). |
| Chemical Properties | 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline is a white to light grey to light yellow powder to crystals with a melting point of 130 °C. |
| Uses | Intermediate in the preparation of Nilotinib. |
| Application | 3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline is an arylimidazole derivative. This compound includes multiple functional groups: aniline, methyl, and imidazole. Hence, the compound is readily available for further functionalization. This building block can typically synthesize homoleptic imidazole-type iridium (Ir) triplet emitters as a blue phosphorescent emitter in OLED. The iridium organometallic complex is formed by coordinating the imidazole and the aryl group to the iridium metal center. The trifluoromethyl group, with a strong electron-withdrawing effect, increases the energy gap between the highest occupied molecular orbital and the lowest unoccupied molecular orbital (HOMO-LUMO), hence enabling a blue shift in the photoluminescent emission[1]. |
| References | [1] Qiang Wei. “Small-Molecule Emitters with High Quantum Efficiency: Mechanisms, Structures, and Applications in OLED Devices.” Advanced Optical Materials 6 20 (2018). |
3-(4-Methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)aniline Preparation Products And Raw materials
| Raw materials | Benzenamine, 3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)-, hydrochloride (1:1)-->Benzenamine, 3-iodo-5-(trifluoromethyl)--->3-(4-Methylimidazol-1-yl)-5-trifluoromethylbenzoic acid-->3-Amino-5-bromobenzotrifluoride-->1H-IMidazole, 4-Methyl-1-[3-nitro-5-(trifluoroMethyl)phenyl]--->3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)benzamide-->3-FLUORO-5-NITROBENZOTRIFLUORIDE-->3-Amino-5-fluorobenzotrifluoride-->4-Methylimidazole-->Benzotrifluoride |
| Preparation Products | 3-Iodo-4-methyl-N-[3-(4-methyl-1H-imidazol-1-yl)-5-(trifluoromethyl)phenyl]benzamide-->Nilotinib |
