Description

1-Bromo-4,5-difluoro-2-nitrobenzene (CAS: 321-17-5) is a high-purity aromatic compound with the molecular formula C₆H₂BrF₂NO₂. This halogenated nitrobenzene derivative is a versatile intermediate for synthetic organic chemistry, particularly in pharmaceutical and agrochemical research. Its unique structure, featuring bromine and fluorine substituents on an electron-deficient nitrobenzene ring, makes it valuable for nucleophilic aromatic substitution (S_NAr) reactions and cross-coupling transformations. Available in >98% purity (GC), it is supplied as a crystalline solid with strict quality control to ensure batch-to-batch consistency. Ideal for building fluorinated scaffolds in drug discovery or as a precursor for advanced materials. Store under inert conditions at 2-8°C.

Properties

• CAS Number: 321-17-5
• Complexity: 187
• IUPAC Name: 1-bromo-4,5-difluoro-2-nitro-benzene
• InChI: InChI=1S/C6H2BrF2NO2/c7-3-1-4(8)5(9)2-6(3)10(11)12/h1-2H
• InChI Key: UWPUJVOSEQMMQE-UHFFFAOYSA-N
• Exact Mass: 236.92370
• Molecular Formula: C6H2BrF2NO2
• Molecular Weight: 237.99
• SMILES: C1=C(C(=CC(=C1F)F)Br)[N+](=O)[O-]
• Topological: 45.8
• Monoisotopic Mass: 236.92370
• Synonyms: 321-17-5, 1-Bromo-4,5-difluoro-2-nitrobenzene, DTXSID70598222, DTXCID90548981, 608-704-5, 2-Bromo-4,5-difluoronitrobenzene, MFCD06808551, 4,5-Difluoro-2-nitrobromobenzene, Benzene, 1-bromo-4,5-difluoro-2-nitro-, 1-bromo-4,5-difluoro-2-nitro-benzene, SCHEMBL2536509, UWPUJVOSEQMMQE-UHFFFAOYSA-N, AKOS005216703, AS-17368, SY074892, CS-0098709, EN300-113032

1-Bromo-4,5-difluoro-2-nitrobenzene serves as a key building block in medicinal chemistry for introducing fluorinated aromatic motifs into bioactive molecules. Its reactivity enables selective functionalization at the bromine or nitro group for Suzuki couplings or reduction to aniline derivatives. Researchers utilize it to synthesize fluorinated liquid crystals, OLED materials, and corrosion inhibitors. The electron-withdrawing nature of substituents enhances its utility in heterocycle formation via cyclization reactions.

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. 2A (100%)
• STOT SE 3 (100%)

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