Description

1-Fluoro-3,5-dimethoxybenzene (CAS No. 52189-63-6) is a high-purity fluorinated aromatic compound with the molecular formula C₈H₉FO₂. This specialty chemical features a benzene ring substituted with one fluorine atom and two methoxy groups at the 3- and 5-positions, offering unique electronic and steric properties for advanced synthetic applications. With a molecular weight of 156.15 g/mol, this compound is particularly valuable as a building block in pharmaceutical intermediates, agrochemicals, and materials science research. Its electron-rich aromatic system makes it an excellent candidate for nucleophilic aromatic substitution reactions and transition metal-catalyzed cross-coupling reactions. Supplied as a clear to pale yellow liquid with >95% purity (GC), it is packaged under inert gas to ensure stability and longevity. Suitable for use in organic synthesis, medicinal chemistry, and as a precursor for more complex fluorinated compounds.

Properties

• CAS Number: 52189-63-6
• Complexity: 107
• IUPAC Name: 1-fluoro-3,5-dimethoxy-benzene
• InChI: InChI=1S/C8H9FO2/c1-10-7-3-6(9)4-8(5-7)11-2/h3-5H,1-2H3
• InChI Key: IWFKMNAEFPEIOY-UHFFFAOYSA-N
• Exact Mass: 156.05865769
• Molecular Formula: C8H9FO2
• Molecular Weight: 156.15
• SMILES: COC1=CC(=CC(=C1)F)OC
• Topological: 18.5
• Monoisotopic Mass: 156.05865769
• Synonyms: 1-Fluoro-3,5-dimethoxybenzene, 52189-63-6, DTXSID90378962, DTXCID40329989, 610-795-1, 1,3-Dimethoxy-5-fluorobenzene, MFCD00012445, 1-fluoro-3,5-dimethoxy-benzene, Benzene, 1-fluoro-3,5-dimethoxy-, 3,5-DIMETHOXYFLUOROBENZENE, 3,5-dimethoxy fluorobenzene, SCHEMBL168353, SCHEMBL744349, SCHEMBL747022, 3,5-dimethoxy-1-fluorobenzene, 1-fluoro-3,5-dimethoxy benzene, IWFKMNAEFPEIOY-UHFFFAOYSA-N, SBB087139, TD1115, AKOS005063909, 1-Fluoro-3,5-dimethoxybenzene, 98%, AC-9713, CS-W000054, FF70111, DS-17617, SY022856, DB-052089, ST50824560, EN300-117528

Application

1-Fluoro-3,5-dimethoxybenzene serves as a versatile intermediate in the synthesis of pharmaceuticals, particularly for creating fluorinated drug candidates with enhanced metabolic stability. Its electron-rich structure facilitates palladium-catalyzed coupling reactions in material science applications. The compound is also employed in agrochemical research for developing novel pesticides with improved environmental persistence. Researchers utilize its fluorine substituent as a spectroscopic probe in mechanistic studies of aromatic systems.

Safety and Hazards

GHS Hazard Statements

• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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