Description

1-Bromo-2-fluoro-4-(trifluoromethoxy)benzene (CAS No. 168971-68-4) is a high-purity fluorinated aromatic compound with the molecular formula C₇H₃BrF₄O. This specialized chemical is widely used in pharmaceutical, agrochemical, and materials science research due to its unique reactivity as a halogenated benzene derivative. The presence of both bromine and fluorine substituents, along with the electron-withdrawing trifluoromethoxy group, makes it an invaluable building block for Suzuki couplings, nucleophilic substitutions, and other cross-coupling reactions. Our product is rigorously tested to ensure ≥98% purity (GC) and is supplied in sealed amber vials under inert atmosphere to guarantee stability. Ideal for medicinal chemistry, ligand design, and advanced material synthesis.

Properties

• CAS Number: 168971-68-4
• Complexity: 172
• IUPAC Name: 1-bromo-2-fluoro-4-(trifluoromethoxy)benzene
• InChI: InChI=1S/C7H3BrF4O/c8-5-2-1-4(3-6(5)9)13-7(10,11)12/h1-3H
• InChI Key: KZMHSGBETSENAT-UHFFFAOYSA-N
• Exact Mass: 257.93034
• Molecular Formula: C7H3BrF4O
• Molecular Weight: 259.00
• SMILES: C1=CC(=C(C=C1OC(F)(F)F)F)Br
• Topological: 9.2
• Monoisotopic Mass: 257.93034
• Synonyms: 1-Bromo-2-fluoro-4-(trifluoromethoxy)benzene, 168971-68-4, DTXSID90622230, DTXCID50572984, 675-086-1, Benzene, 1-bromo-2-fluoro-4-(trifluoromethoxy)-, 4-Bromo-3-fluoro(trifluoromethoxy)benzene, MFCD06657548, 1-Bromo-2-fluoru-4-(trifluoromethoxy)benzene, SCHEMBL518353, AC-169, AKOS005063667, CS-W004979, GS-3294, 4-bromo-3-fluorotrifluoromethoxy-benzene, 2-fluoro-4-(trifluoromethoxy)bromobenzene, SY013457, DB-005083, 4-bromo-3-fluorophenyl trifluoromethyl ether, EN300-86195, A801255, 1-bromanyl-2-fluoranyl-4-(trifluoromethyloxy)benzene

1-Bromo-2-fluoro-4-(trifluoromethoxy)benzene serves as a key intermediate in the synthesis of bioactive molecules, particularly in the development of fluorinated pharmaceuticals and agrochemicals. Its reactive bromine moiety enables efficient palladium-catalyzed cross-coupling reactions for constructing complex aromatic systems. The compound’s trifluoromethoxy group enhances metabolic stability in drug candidates, making it valuable for PET tracer development. Researchers also utilize it to create liquid crystals and specialty polymers with tailored electronic properties.

Safety and Hazards

GHS Hazard Statements

• H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

Precautionary Statements

• P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (50%)
• Acute Tox. 4 (50%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (50%)
• STOT SE 3 (100%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.