Description

3-Bromo-2,6-difluorobenzonitrile (CAS No. 1250444-23-5) is a high-purity halogenated benzonitrile derivative with the molecular formula C₇H₂BrF₂N. This compound features a bromo substituent at the 3-position and fluoro groups at the 2- and 6-positions of the benzonitrile scaffold, offering unique reactivity for advanced synthetic applications. With a molecular weight of 218.00 g/mol, it is supplied as a crystalline solid with >95% purity (HPLC), ideal for pharmaceutical intermediates, agrochemical synthesis, and materials science research. Its electron-deficient aromatic ring system makes it a valuable building block for Suzuki couplings, nucleophilic substitutions, and other cross-coupling reactions. Packaged under inert gas in amber glass vials to ensure stability.

Properties

• CAS Number: 1250444-23-5
• Complexity: 188
• IUPAC Name: 3-bromo-2,6-difluoro-benzonitrile
• InChI: InChI=1S/C7H2BrF2N/c8-5-1-2-6(9)4(3-11)7(5)10/h1-2H
• InChI Key: IORVOBJVFPHSKR-UHFFFAOYSA-N
• Exact Mass: 216.93387
• Molecular Formula: C7H2BrF2N
• Molecular Weight: 218.00
• SMILES: C1=CC(=C(C(=C1F)C#N)F)Br
• Topological: 23.8
• Monoisotopic Mass: 216.93387
• Synonyms: 3-Bromo-2,6-difluorobenzonitrile, 1250444-23-5, 851-061-2, 3-bromo-2,6-difluoro-Benzonitrile, MFCD16987589, SCHEMBL2729265, IORVOBJVFPHSKR-UHFFFAOYSA-N, AKOS023098190, DS-18697, SY059048, CS-0087931, C71986

Application

3-Bromo-2,6-difluorobenzonitrile serves as a key intermediate in the synthesis of active pharmaceutical ingredients (APIs) and liquid crystal materials. Its difluorobenzonitrile core is utilized in the development of kinase inhibitors and agrochemicals due to enhanced metabolic stability. The compound’s bromo substituent enables efficient palladium-catalyzed cross-coupling reactions for constructing complex heterocycles.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• 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, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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