Description

2-Fluoro-6-iodobenzonitrile (CAS No. 79544-29-9) is a high-purity halogenated aromatic compound with the molecular formula C₇H₃FIN. This specialized chemical is designed for advanced research applications, particularly in pharmaceutical and agrochemical synthesis, where its unique fluoro- and iodo-substituted benzonitrile structure serves as a versatile building block. The compound is rigorously tested to ensure ≥98% purity (HPLC/GC), with stringent quality control for moisture, heavy metals, and residual solvents. Available in convenient packaging (100mg to 10g scales), it’s ideal for cross-coupling reactions, nucleophilic substitutions, and as a precursor for fluorinated liquid crystals. Technical specifications include: molecular weight 247.01 g/mol, melting point 85-88°C, and storage recommendations of 2-8°C under inert atmosphere. SDS and CoA provided with all orders.

Properties

• CAS Number: 79544-29-9
• Complexity: 162
• IUPAC Name: 2-fluoro-6-iodo-benzonitrile
• InChI: InChI=1S/C7H3FIN/c8-6-2-1-3-7(9)5(6)4-10/h1-3H
• InChI Key: FAACTMVXBNSPJA-UHFFFAOYSA-N
• Exact Mass: 246.92942
• Molecular Formula: C7H3FIN
• Molecular Weight: 247.01
• SMILES: C1=CC(=C(C(=C1)I)C#N)F
• Topological: 23.8
• Monoisotopic Mass: 246.92942
• Synonyms: 2-Fluoro-6-iodobenzonitrile, 79544-29-9, DTXSID00335046, DTXCID50286135, 626-160-7, faactmvxbnspja-uhfffaoysa-n, MFCD00015478, 2-fluoro-6-iodo-benzonitrile, BENZONITRILE, 2-FLUORO-6-IODO-, 6-fluoro-2-iodobenzenecarbonitrile, SCHEMBL421862, 2-fluoro-6-iodobenzenecarbonitrile, 2-Fluoro-6-iodobenzonitrile, 97%, CCG-45103, SBB055289, AKOS005254624, AB01183, AC-4074, CS-W009125, PS-7513, SY016346, DB-021107, F0660, ST51021252, EN300-67480, SR-01000634892-1, Z1080376852

Application

2-Fluoro-6-iodobenzonitrile is primarily employed as a key intermediate in Suzuki-Miyaura and other palladium-catalyzed cross-coupling reactions for drug discovery. Its electron-withdrawing cyano group and halogen substituents make it valuable for constructing fluorinated biphenyl systems in kinase inhibitor development. The compound also finds use in materials science for synthesizing fluorinated liquid crystal displays (LCDs) and as a labeling reagent in radiopharmaceutical chemistry.

Safety and Hazards

GHS Hazard Statements

• H302 (97.8%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (97.8%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (15.2%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (15.2%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (97.8%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• H335 (10.9%): 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 (97.8%)
• Acute Tox. 4 (97.8%)
• Skin Irrit. 2 (15.2%)
• Eye Irrit. 2A (15.2%)
• Acute Tox. 4 (97.8%)
• STOT SE 3 (10.9%)

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Disclaimer: Sold exclusively for laboratory research. Prohibited for commercial use, diagnostics, or human/animal applications. Buyers assume all compliance liability.