Description

1,2-Difluoro-3-nitrobenzene (CAS No. 6921-22-8) is a high-purity aromatic compound with the molecular formula C₆H₃F₂NO₂, widely utilized in advanced organic synthesis and pharmaceutical research. This nitro-substituted difluorobenzene derivative is characterized by its exceptional reactivity, making it a valuable intermediate for nucleophilic aromatic substitution (S_NAr) reactions and cross-coupling methodologies. The compound is supplied as a crystalline solid with >98% purity (HPLC), ensuring consistency for demanding applications. Its unique electronic properties, conferred by the ortho-difluoro and meta-nitro substitution pattern, enable precise regioselective transformations. Proper storage under inert atmosphere at 2-8°C is recommended to maintain stability.

Properties

• CAS Number: 6921-22-8
• Complexity: 159
• IUPAC Name: 1,2-difluoro-3-nitro-benzene
• InChI: InChI=1S/C6H3F2NO2/c7-4-2-1-3-5(6(4)8)9(10)11/h1-3H
• InChI Key: IXIJRPBFPLESEI-UHFFFAOYSA-N
• Exact Mass: 159.01318466
• Molecular Formula: C6H3F2NO2
• Molecular Weight: 159.09
• SMILES: C1=CC(=C(C(=C1)F)F)[N+](=O)[O-]
• Topological: 45.8
• Monoisotopic Mass: 159.01318466
• Synonyms: 6921-22-8, 1,2-Difluoro-3-nitrobenzene, EINECS 230-035-9, DTXSID90219240, DTXCID10141731, 230-035-9, 2,3-Difluoronitrobenzene, difluoronitrobenzene, MFCD00456802, 1,2-difluoro-3-nitro-benzene, difluoro-nitro-benzene, 1,2-difluoronitrobenzene, W6QTH3UG8N, 1,2-difluoro nitrobenzene, 2,3-difluoro-1-nitrobenzene, 2,3-difluoro-4-nitrobenzene, SCHEMBL307855, 2 pound not3-Difluoronitrobenzene, Benzene, 1,2-difluoro-3-nitro-, SBB063660, AKOS005073926, AC-3243, CS-W002615, SS-3069, SY004817, DB-005120, NS00044737, EN300-88514

Application

1,2-Difluoro-3-nitrobenzene serves as a key building block in the synthesis of fluorinated pharmaceuticals and agrochemicals, particularly for creating bioactive molecules through selective displacement of the nitro group. The compound’s reactivity profile makes it valuable for developing PET radiotracers and liquid crystal materials. Researchers employ this intermediate in palladium-catalyzed cross-coupling reactions to construct complex fluorinated aromatic systems.

Safety and Hazards

GHS Hazard Statements

• H315 (66.7%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (66.7%): 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 (66.7%)
• Eye Irrit. 2A (66.7%)
• STOT SE 3 (66.7%)

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