Description

4-Bromo-1-iodo-2-(trifluoromethyl)benzene (CAS No. 364-12-5) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃BrF₃I. This specialty chemical is a valuable intermediate in organic synthesis, particularly in the preparation of pharmaceuticals, agrochemicals, and advanced materials. The compound features both bromine and iodine substituents on a benzene ring, along with a trifluoromethyl group, offering versatile reactivity for cross-coupling reactions such as Suzuki, Stille, and Negishi couplings. Its unique structure makes it ideal for constructing complex molecules in medicinal chemistry and material science applications. Available in >98% purity (GC), this product is rigorously tested to ensure consistency and performance in demanding research environments. Proper handling under inert conditions is recommended due to its sensitivity to light and moisture.

Properties

• CAS Number: 364-12-5
• Complexity: 159
• IUPAC Name: 4-bromo-1-iodo-2-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3BrF3I/c8-4-1-2-6(12)5(3-4)7(9,10)11/h1-3H
• InChI Key: FTIZUXGKTNJZEG-UHFFFAOYSA-N
• Exact Mass: 349.84149
• Molecular Formula: C7H3BrF3I
• Molecular Weight: 350.90
• SMILES: C1=CC(=C(C=C1Br)C(F)(F)F)I
• Monoisotopic Mass: 349.84149
• Synonyms: 364-12-5, 4-bromo-1-iodo-2-(trifluoromethyl)benzene, 672-496-2, 5-Bromo-2-iodobenzotrifluoride, MFCD00672935, SCHEMBL2296362, DTXSID60378434, AKOS009157955, AC-4119, AS-11392, SY018883, CS-0040983, EN300-318127

Application

4-Bromo-1-iodo-2-(trifluoromethyl)benzene is widely used as a key building block in pharmaceutical research, enabling the synthesis of trifluoromethylated bioactive compounds. It serves as a precursor in palladium-catalyzed cross-coupling reactions to create biaryl structures common in drug discovery. The compound is also employed in material science for developing liquid crystals and OLED materials due to its halogen-rich, electron-deficient aromatic core. Researchers utilize it to introduce trifluoromethyl groups into complex molecules, enhancing metabolic stability and lipophilicity in drug candidates.

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.