Description

1-Bromo-4-iodo-2-(trifluoromethyl)benzene (CAS No. 364-11-4) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃BrF₃I. This specialty chemical is designed for advanced research and industrial applications, offering exceptional reactivity due to its bromo- and iodo-substituted benzene ring coupled with a trifluoromethyl group. Its unique structure makes it a valuable intermediate in pharmaceutical synthesis, agrochemical development, and materials science. Supplied as a crystalline solid with ≥98% purity (GC), it is rigorously tested for consistency and stability. Ideal for cross-coupling reactions (e.g., Suzuki, Stille) and as a building block for fluorinated liquid crystals or OLED materials. Packaged under inert gas to ensure longevity and shipped with MSDS for safe handling.

Properties

• CAS Number: 364-11-4
• Complexity: 159
• IUPAC Name: 1-bromo-4-iodo-2-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3BrF3I/c8-6-2-1-4(12)3-5(6)7(9,10)11/h1-3H
• InChI Key: FTWFSTRWRXORSH-UHFFFAOYSA-N
• Exact Mass: 349.84149
• Molecular Formula: C7H3BrF3I
• Molecular Weight: 350.90
• SMILES: C1=CC(=C(C=C1I)C(F)(F)F)Br
• Monoisotopic Mass: 349.84149
• Synonyms: 1-Bromo-4-iodo-2-(trifluoromethyl)benzene, 364-11-4, DTXSID50479681, DTXCID70430491, 696-214-2, 1-Bromo-4-iodo-2-trifluoromethylbenzene, 2-Bromo-5-iodobenzotrifluoride, MFCD11855999, 1-Bromo-4-iodo-2-trifluoromethyl benzene, SCHEMBL2299351, AKOS014184722, PS-6996, SY018873, DB-069367, CS-0113118, EN300-7361672

Application

This compound serves as a key precursor in Pd-catalyzed cross-coupling reactions to synthesize biaryl structures for drug discovery. Its trifluoromethyl group enhances lipophilicity in bioactive molecules, making it valuable for medicinal chemistry. The iodine and bromine substituents enable sequential functionalization in multistep syntheses. Also used in developing fluorinated polymers and advanced electronic materials.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): 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 (100%): 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 (100%)
• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• Acute Tox. 4 (100%)
• STOT SE 3 (100%)

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