Description

4-Bromo-2-(difluoromethoxy)benzonitrile (CAS No. 1261494-95-4) is a high-purity halogenated aromatic compound with the molecular formula C₈H₄BrF₂NO. This specialty chemical features a benzonitrile core functionalized with a bromo substituent at the 4-position and a difluoromethoxy group at the 2-position, making it a valuable intermediate for pharmaceutical and agrochemical synthesis. The compound is supplied as a white to off-white crystalline powder with ≥95% purity (HPLC), packaged under inert gas to ensure stability. Its unique structural motifs are particularly useful for Suzuki couplings, nucleophilic substitutions, and other palladium-catalyzed reactions. Store in a cool, dry place at 2-8°C with desiccant protection. Available in research quantities (100mg-10g) with optional certificates of analysis.

Properties

• CAS Number: 1261494-95-4
• Complexity: 215
• IUPAC Name: 4-bromo-2-(difluoromethoxy)benzonitrile
• InChI: InChI=1S/C8H4BrF2NO/c9-6-2-1-5(4-12)7(3-6)13-8(10)11/h1-3,8H
• InChI Key: LBXXMNAPNXRKPB-UHFFFAOYSA-N
• Exact Mass: 246.94443
• Molecular Formula: C8H4BrF2NO
• Molecular Weight: 248.02
• SMILES: C1=CC(=C(C=C1Br)OC(F)F)C#N
• Topological: 33
• Monoisotopic Mass: 246.94443
• Synonyms: 4-bromo-2-(difluoromethoxy)benzonitrile, 1261494-95-4, 843-074-7, SCHEMBL14225100, TQU0291, LAC49495, MFCD18390880, AKOS026230356, SY155849, DB-205692, CS-0443960, EN300-135317, G89363, Z1269228736

Application

4-Bromo-2-(difluoromethoxy)benzonitrile serves as a key building block in medicinal chemistry for developing kinase inhibitors and GPCR modulators. The difluoromethoxy group enhances metabolic stability in drug candidates, while the bromo substituent enables cross-coupling reactions for structure-activity relationship studies. Researchers utilize this compound in fragment-based drug discovery, particularly for CNS-targeted therapeutics where fluorine incorporation improves blood-brain barrier penetration.

Safety and Hazards

GHS Hazard Statements

• H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
• H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal]
• H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
• H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
• H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
• 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, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

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

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