N-Methyl-4-nitroaniline - CAS 100-15-2
Catalog: |
BB000109 |
Product Name: |
N-Methyl-4-nitroaniline |
CAS: |
100-15-2 |
Synonyms: |
Benzenamine, N-methyl-4-nitro-; Aniline, N-methyl-p-nitro-; N-Methyl-4-nitrobenzenamine; 4-(Methylamino)nitrobenzene; 4-Nitro-N-methylaniline; Methyl(4-nitrophenyl)amine; N-(4-Nitrophenyl)-N-methylamine; N-Methyl-p-nitraniline; N-Methyl-p-nitroaniline; N-Monomethyl-p-nitroaniline; NSC 5390; p-(Methylamino)nitrobenzene; p-Nitro-N-methylaniline |
IUPAC Name: | N-methyl-4-nitroaniline |
Description: | An impurity of Nintedanib. Nintedanib is a receptor tyrosine kinase (RTK) inhibitor that binds to vascular endothelial growth factor receptor, fibroblast growth factor receptor, and platelet-derived growth factor receptor. Nintedanib is used as a medication for the treatment of idiopathic pulmonary fibrosis. |
Molecular Weight: | 152.15 |
Molecular Formula: | C7H8N2O2 |
Canonical SMILES: | CNC1=CC=C(C=C1)[N+](=O)[O-] |
InChI: | InChI=1S/C7H8N2O2/c1-8-6-2-4-7(5-3-6)9(10)11/h2-5,8H,1H3 |
InChI Key: | XIFJZJPMHNUGRA-UHFFFAOYSA-N |
Boiling Point: | 290.6±23.0°C at 760 mmHg |
Melting Point: | 147-151°C |
Purity: | ≥95% |
Density: | 1.260±0.06 g/cm3 |
Solubility: | Soluble in Chloroform (Slightly), Methanol (Slightly) |
Appearance: | Yellow to Very Dark Yellow Solid |
Storage: | Store at -20°C under inert atmosphere |
MDL: | MFCD00007305 |
LogP: | 2.23270 |
Vapor Pressure: | 0.00764 [mmHg] |
GHS Hazard Statement: | H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral] |
Precautionary Statement: | P260, P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P311, P312, P314, P321, P322, P330, P361, P363, P403+P233, P405, and P501 |
Signal Word: | Danger |
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PMID | Publication Date | Title | Journal |
22719718 | 20120601 | N-Methyl-4-nitro-anilinium chloride | Acta crystallographica. Section E, Structure reports online |
22519334 | 20120421 | Solvation free energies and hydration structure of N-methyl-p-nitroaniline | The Journal of chemical physics |
22087539 | 20111221 | Methanolysis of thioamide promoted by a simple palladacycle is accelerated by 10(8) over the methoxide-catalyzed reaction | Journal of the American Chemical Society |
20855103 | 20101101 | Biological transformation pathways of 2,4-dinitro anisole and N-methyl paranitro aniline in anaerobic fluidized-bed bioreactors | Chemosphere |
19161655 | 20090101 | Analysis of new generation explosives in the presence of u.s. EPA method 8330 energetic compounds by high-performance liquid chromatography | Journal of chromatographic science |
Complexity: | 136 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 152.058577502 |
Formal Charge: | 0 |
Heavy Atom Count: | 11 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 152.058577502 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 57.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2 |
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