Description

1-Bromo-2-fluoro-4-pentylbenzene (CAS No. 136434-79-2) is a high-purity halogenated aromatic compound with the molecular formula C₁₁H₁₄BrF. This specialized chemical is designed for advanced synthetic applications, offering researchers a versatile building block for organic synthesis, pharmaceutical intermediates, and material science. The compound features a bromo-fluoro substitution pattern on a pentylbenzene backbone, enabling selective functionalization in cross-coupling reactions (e.g., Suzuki, Stille) or nucleophilic aromatic substitutions. Supplied as a clear to pale yellow liquid with >95% purity (GC), it is rigorously tested for consistency and stored under inert conditions to ensure stability. Ideal for medicinal chemistry, liquid crystal research, and agrochemical development.

• CAS: 136434-79-2
• Molecular Weight: 245.13 g/mol
• Synonyms: SCHEMBL5866466, 992-417-8
• Storage: 2-8°C under nitrogen

Properties

• CAS Number: 136434-79-2
• Complexity: 138
• IUPAC Name: 1-bromo-2-fluoro-4-pentyl-benzene
• InChI: InChI=1S/C11H14BrF/c1-2-3-4-5-9-6-7-10(12)11(13)8-9/h6-8H,2-5H2,1H3
• InChI Key: PLRSROOKLLCMSX-UHFFFAOYSA-N
• Exact Mass: 244.02629
• Molecular Formula: C11H14BrF
• Molecular Weight: 245.13
• SMILES: CCCCCC1=CC(=C(C=C1)Br)F
• Monoisotopic Mass: 244.02629
• Synonyms: 1-bromo-2-fluoro-4-pentylbenzene, 136434-79-2, 992-417-8, SCHEMBL5866466, SCHEMBL8070404

Application

1-Bromo-2-fluoro-4-pentylbenzene serves as a critical intermediate in the synthesis of liquid crystal materials for display technologies, where its halogenated aromatic core enables precise tuning of mesophase properties. In pharmaceutical research, it acts as a scaffold for developing bioactive molecules through palladium-catalyzed cross-coupling reactions. The compound’s fluorine and bromine substituents also make it valuable for constructing agrochemicals with enhanced metabolic stability.

Safety and Hazards

GHS Hazard Statements

• H227 (100%): Combustible liquid [Warning Flammable liquids]
• 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

• P210, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

Hazard Classes and Categories

• Flam. Liq. 4 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2A (100%)
• STOT SE 3 (100%)

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