Description

2-Nitro-4-trifluoromethylanisole (CAS No. 394-25-2) is a high-purity aromatic compound with the molecular formula C₈H₆F₃NO₃, widely utilized in pharmaceutical and agrochemical research. This yellow crystalline solid (IUPAC name: 1-methoxy-2-nitro-4-(trifluoromethyl)benzene) features a trifluoromethyl group and a nitro substituent on a methoxybenzene backbone, offering unique reactivity for electrophilic substitutions and nucleophilic aromatic reactions. With a molecular weight of 221.13 g/mol, it is soluble in organic solvents like ethanol, DMSO, and dichloromethane but exhibits limited water solubility. Ideal for synthesizing fluorinated intermediates, this compound is rigorously tested via GC/MS, HPLC, and ¹H/¹⁹F NMR to ensure ≥98% purity. Packaged under inert gas in amber glass vials to prevent degradation, it is a critical building block for advanced material science and medicinal chemistry applications.

Properties

• CAS Number: 394-25-2
• Complexity: 238
• IUPAC Name: 1-methoxy-2-nitro-4-(trifluoromethyl)benzene
• InChI: InChI=1S/C8H6F3NO3/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
• InChI Key: MAAFHLOZHBKYTG-UHFFFAOYSA-N
• Exact Mass: 221.02997754
• Molecular Formula: C8H6F3NO3
• Molecular Weight: 221.13
• SMILES: COC1=C(C=C(C=C1)C(F)(F)F)[N+](=O)[O-]
• Topological: 55.1
• Monoisotopic Mass: 221.02997754
• Synonyms: 4-Methoxy-3-nitrobenzotrifluoride, 394-25-2, 2-Nitro-4-trifluoromethylanisole, 3-Nitro-4-methoxybenzotrifluoride, Benzene, 1-methoxy-2-nitro-4-(trifluoromethyl)-, EINECS 206-891-4, DTXSID10192586, NSC 88325, DTXCID50115077, 206-891-4, maafhlozhbkytg-uhfffaoysa-n, 2-Nitro-4-(trifluoromethyl)anisole, 1-Methoxy-2-nitro-4-(trifluoromethyl)benzene, MFCD00007099, 95RJH7SBS7, NSC-88325, 4-Trifluoromethyl-2-nitroanisole, NSC88325, UNII-95RJH7SBS7, NCIOpen2_005188, SCHEMBL1632412, SCHEMBL14994040, 4-methoxy-3-nitrobezotrifluoride, 4-methoxy-3-nitro-benzotrifluoride, SBB063568, AKOS005254304, CCG-234682, CS-W002021, FM69984, FS-3805, Anisole, 2-nitro-4-(trifluoromethyl)-, 2-Methoxy-5-trifluoromethyl-nitrobenzene, SY016808, DB-049412, NS00043682, ST50308375, T1042, 1-Methoxy-2-nitro-4-(trifluoromethyl)benzene #, 4-(Trifluoromethyl)-1-methoxy-2-nitrobenzene;3-Nitro-4-methoxytrifluoromethylbenzene

Application

2-Nitro-4-trifluoromethylanisole serves as a versatile precursor in the synthesis of fluorinated pharmaceuticals, particularly in developing kinase inhibitors and antimicrobial agents. Its electron-withdrawing trifluoromethyl group enhances the reactivity of adjacent nitro and methoxy moieties, making it valuable for constructing heterocyclic scaffolds in drug discovery. Researchers also employ this compound in agrochemical studies to create novel herbicides and pesticides with improved metabolic stability. Additionally, it finds use in material science for designing liquid crystals and fluorinated polymers with tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

• H314 (95.6%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

Precautionary Statements

• P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501

Hazard Classes and Categories

• Skin Corr. 1B (95.6%)

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