Description

3-Bromo-5-(tert-butyl)benzo[b]thiophene (CAS No. 1780644-81-6) is a high-purity heterocyclic organic compound with the molecular formula C₁₂H₁₃BrS. This brominated benzothiophene derivative features a tert-butyl substituent at the 5-position, offering unique steric and electronic properties ideal for advanced synthetic applications. With a molecular weight of 269.20 g/mol, it is a valuable intermediate in pharmaceutical, agrochemical, and materials science research. The compound is supplied as a crystalline solid with >95% purity (HPLC), ensuring consistency for demanding reactions such as Suzuki couplings, Buchwald-Hartwig aminations, and other transition-metal-catalyzed processes. Store under inert conditions at 2-8°C to maintain stability.

Properties

• CAS Number: 1780644-81-6
• Complexity: 209
• IUPAC Name: 3-bromo-5-tert-butyl-benzothiophene
• InChI: InChI=1S/C12H13BrS/c1-12(2,3)8-4-5-11-9(6-8)10(13)7-14-11/h4-7H,1-3H3
• InChI Key: TUVDJRXZHABERX-UHFFFAOYSA-N
• Exact Mass: 267.99213
• Molecular Formula: C12H13BrS
• Molecular Weight: 269.20
• SMILES: CC(C)(C)C1=CC2=C(C=C1)SC=C2Br
• Topological: 28.2
• Monoisotopic Mass: 267.99213
• Synonyms: 3-Bromo-5-(tert-butyl)benzo[b]thiophene, 1780644-81-6, 3-bromo-5-tert-butyl-1-benzothiophene, 3-?bromo-?5-?tert-?butyl-?1-?benzothiophene, MFCD28593666, SCHEMBL21986185, AS-76381, DB-378801, D94394, Benzo[b]thiophene, 3-bromo-5-(1,1-dimethylethyl)-

Application

3-Bromo-5-(tert-butyl)benzo[b]thiophene serves as a key building block in the synthesis of π-conjugated systems for organic semiconductors and OLED materials. Its sterically hindered structure facilitates the development of ligands for asymmetric catalysis in pharmaceutical intermediates. Researchers also utilize this compound to engineer novel heterocyclic scaffolds in drug discovery programs targeting kinase inhibition.

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