Description

tert-Butyl 4′-bromomethyl-3′,5′-difluorobiphenyl-2-carboxylate (CAS No. 1159826-60-4) is a high-purity, synthetic organic compound with the molecular formula C₁₈H₁₇BrF₂O₂. This bifunctional intermediate features a tert-butyl ester group and a reactive bromomethyl moiety, making it a versatile building block for pharmaceutical and materials science research. The compound’s IUPAC name is tert-butyl 2-[4-(bromomethyl)-3,5-difluorophenyl]benzoate, and it is characterized by its crystalline solid form under standard conditions. With a molecular weight of 383.23 g/mol, this reagent is particularly valuable for nucleophilic substitution reactions, cross-coupling chemistry, and as a precursor for bioactive molecule synthesis. Our product is rigorously quality-controlled to ensure ≥95% purity (HPLC) and is supplied with comprehensive analytical data including ¹H NMR, ¹³C NMR, and mass spectrometry documentation. Proper storage at 2-8°C under inert atmosphere is recommended for long-term stability.

Properties

• CAS Number: 1159826-60-4
• Complexity: 398
• IUPAC Name: tert-butyl 2-[4-(bromomethyl)-3,5-difluoro-phenyl]benzoate
• InChI: InChI=1S/C18H17BrF2O2/c1-18(2,3)23-17(22)13-7-5-4-6-12(13)11-8-15(20)14(10-19)16(21)9-11/h4-9H,10H2,1-3H3
• InChI Key: FKPZANYEMCQSBD-UHFFFAOYSA-N
• Exact Mass: 382.03800
• Molecular Formula: C18H17BrF2O2
• Molecular Weight: 383.2
• SMILES: CC(C)(C)OC(=O)C1=CC=CC=C1C2=CC(=C(C(=C2)F)CBr)F
• Topological: 26.3
• Monoisotopic Mass: 382.03800
• Synonyms: 1159826-60-4, tert-Butyl 4′-(bromomethyl)-3′,5′-difluoro-[1,1′-biphenyl]-2-carboxylate, tert-Butyl 4′-bromomethyl-3′,5′-difluorobiphenyl-2-carboxylate, tert-Butyl4′-(bromomethyl)-3′,5′-difluoro-[1,1′-biphenyl]-2-carboxylate

Application

This compound serves as a key intermediate in the synthesis of complex pharmaceutical agents, particularly in the development of kinase inhibitors and other bioactive small molecules. The bromomethyl group enables facile functionalization through nucleophilic substitution reactions, while the difluorophenyl moiety enhances metabolic stability in drug candidates. Researchers utilize this building block in Suzuki-Miyaura cross-coupling reactions to create extended π-conjugated systems for materials science applications. The tert-butyl ester provides convenient deprotection options for subsequent carboxylic acid derivatization in multi-step synthetic routes.

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