Description

3-Bromo-2-fluorobenzotrifluoride (CAS No. 144584-67-8) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃BrF₄ and IUPAC name 1-bromo-2-fluoro-3-(trifluoromethyl)benzene. This specialty chemical is characterized by its unique trifluoromethyl (-CF₃) and halogen (Br, F) substituents, which impart distinct electronic and steric properties. The compound is supplied as a clear, colorless to pale yellow liquid with exceptional purity (>98%) suitable for advanced synthetic applications. Its molecular weight of 243.00 g/mol and precise halogen positioning make it invaluable for pharmaceutical intermediates, agrochemical synthesis, and material science research. Strict quality control ensures batch-to-batch consistency, with GC-MS and NMR verification. Store under inert atmosphere at 2-8°C to maintain stability.

Properties

• CAS Number: 144584-67-8
• Complexity: 156
• IUPAC Name: 1-bromo-2-fluoro-3-(trifluoromethyl)benzene
• InChI: InChI=1S/C7H3BrF4/c8-5-3-1-2-4(6(5)9)7(10,11)12/h1-3H
• InChI Key: VPXCYIIXCVJZKZ-UHFFFAOYSA-N
• Exact Mass: 241.93543
• Molecular Formula: C7H3BrF4
• Molecular Weight: 243.00
• SMILES: C1=CC(=C(C(=C1)Br)F)C(F)(F)F
• Monoisotopic Mass: 241.93543
• Synonyms: 3-Bromo-2-fluorobenzotrifluoride, 144584-67-8, DTXSID70371274, DTXCID30322308, 670-899-8, vpxcyiixcvjzkz-uhfffaoysa-n, 1-bromo-2-fluoro-3-(trifluoromethyl)benzene, Benzene, 1-bromo-2-fluoro-3-(trifluoromethyl)-, MFCD00070812, 2-fluoro-3-(trifluoromethyl)bromobenzene, 3-Bromo-2-fluoro-1-(trifluoromethyl)benzene, 1-bromo-2-fluoro-3-trifluoromethylbenzene, SCHEMBL899344, SCHEMBL2290862, SBB099647, AKOS005258439, AC-2333, CS-W008328, DS-12152, SY014298, B3389, ST50408586, 3-Bromo-alpha,alpha,alpha,2-tetrafluorotoluene, EN300-1590626

Application

3-Bromo-2-fluorobenzotrifluoride serves as a versatile building block in organofluorine chemistry, particularly for Suzuki-Miyaura cross-coupling reactions to create biaryl structures. Its electron-withdrawing trifluoromethyl group enhances reactivity in nucleophilic aromatic substitutions for pharmaceutical candidates, especially CNS-active compounds. The compound is also employed in liquid crystal material synthesis and as a precursor for fluorinated ligands in catalysis.

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 (66.7%): 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 (66.7%)

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