Description

4-Bromo-2-(difluoromethyl)-1-fluorobenzene (CAS No. 445303-69-5) is a high-purity halogenated benzene derivative with the molecular formula C₇H₄BrF₃. This compound is a valuable intermediate in organic synthesis, particularly in pharmaceutical and agrochemical research. Its unique structure, featuring bromo, difluoromethyl, and fluoro substituents, makes it a versatile building block for the development of novel bioactive molecules. The product is supplied as a clear to pale yellow liquid with ≥95% purity (GC), ensuring consistency for sensitive applications. Proper storage under inert gas at 2-8°C is recommended to maintain stability. Suitable for use in cross-coupling reactions, nucleophilic substitutions, and as a precursor for fluorinated compounds.

Properties

• CAS Number: 445303-69-5
• Complexity: 129
• IUPAC Name: 4-bromo-2-(difluoromethyl)-1-fluoro-benzene
• InChI: InChI=1S/C7H4BrF3/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3,7H
• InChI Key: YHQZVEGLXIBPRA-UHFFFAOYSA-N
• Exact Mass: 223.94485
• Molecular Formula: C7H4BrF3
• Molecular Weight: 225.01
• SMILES: C1=CC(=C(C=C1Br)C(F)F)F
• Monoisotopic Mass: 223.94485
• Synonyms: 4-bromo-2-(difluoromethyl)-1-fluorobenzene, 445303-69-5, DTXSID70375590, DTXCID20326618, 674-462-2, 4-Bromo-2-difluoromethyl-1-fluorobenzene, MFCD06411633, 4-Bromo-2-difluoromethyl-1-fluorobenzene Stabilized over potassium carbonate, 4-bromo-1-fluoro-2-(difluoromethyl)benzene, Benzene, 4-bromo-2-(difluoromethyl)-1-fluoro-, SCHEMBL248835, BBL102250, CK2364, SBB096758, STL556049, AKOS005257703, AS-45892, SY063900, 2-(difluoromethyl)-4-bromo-1-fluorobenzene, 5-bromo-2-fluoro-1-(difluoromethyl)benzene, DB-051227, CS-0145817, EN300-6480212

Application

4-Bromo-2-(difluoromethyl)-1-fluorobenzene serves as a key intermediate in medicinal chemistry for the synthesis of fluorinated drug candidates. The compound’s multiple halogen sites enable diverse functionalization through Suzuki, Buchwald-Hartwig, or other transition metal-catalyzed couplings. Researchers utilize this building block to develop potential kinase inhibitors and CNS-active compounds due to the pharmacokinetic benefits of fluorine incorporation. In material science, it contributes to the creation of liquid crystals and specialty polymers with enhanced thermal stability.

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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