446-38-8 | 3-Fluoro-4-nitroanisole

CAS:446-38-8 | 3-Fluoro-4-nitroanisole,Description

3-Fluoro-4-nitroanisole is a chemical compound with the molecular formula C7H6FNO3. It is also known by other names such as 2-Fluoro-4-methoxy-1-nitrobenzene, 2-Fluoro-4-methoxynitrobenzene, and 2-fluoro-4-methoxy-1-nitro-benzene.

Synthesis Analysis

3-Fluoro-4-nitrophenol was synthesized from 2,4-difluoronitrobenzene by methoxylation and demethylation. The monosubstituted fluoro-nitroanisole was synthesized with a mole ratio of sodium methoxide and 2,4-difluoronitrobenzene of 1:1, refluxing reaction time 4h in methanol. 3-Fluoro-4-nitrophenol was synthesized with a mole ratio of aluminium chloride and monosubstituted fluoro-nitroanisole of 2.5:1, refluxing reaction time 10h in benzene, and purified by steam distillation.

Molecular Structure Analysis

The molecular weight of 3-Fluoro-4-nitroanisole is 171.13 g/mol. Its molecular structure can be represented by the SMILES string COC1=CC(=C(C=C1)N+[O-])F.

Chemical Reactions Analysis

The synthesis of 3-Fluoro-4-nitrophenol involves methoxylation and demethylation reactions. The monosubstituted fluoro-nitroanisole was synthesized with a mole ratio of sodium methoxide and 2,4-difluoronitrobenzene of 1:1. The 3-Fluoro-4-nitrophenol was synthesized with a mole ratio of aluminium chloride and monosubstituted fluoro-nitroanisole of 2.5:1.

Physical And Chemical Properties Analysis

The molecular weight of 3-Fluoro-4-nitroanisole is 171.13 g/mol. It has a computed XLogP3 value of 1.9, indicating its lipophilicity. It has 0 hydrogen bond donors and 4 hydrogen bond acceptors. Its exact mass and monoisotopic mass are 171.03317122 g/mol. Its topological polar surface area is 55 Ų.

Scientific Research Applications

For more information, you can refer to the product details provided by Thermo Scientific Chemicalsand Sigma-Aldrich. Additionally, related compounds like 2-Fluoro-4-nitroanisoleand 3-Fluoro-4-nitroanisole from other suppliersmay also offer valuable insights.

Safety And Hazards

While specific safety and hazards information for 3-Fluoro-4-nitroanisole is not available, general precautions include avoiding dust formation, avoiding breathing mist, gas or vapours, avoiding contact with skin and eyes, using personal protective equipment, ensuring adequate ventilation, removing all sources of ignition, evacuating personnel to safe areas, and not allowing the material to contaminate the groundwater system.

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