Description

4,7-Bis(5-bromo-2-thienyl)-2-n-octyl-2H-benzotriazole (CAS No. 1254062-41-3) is a high-purity organic compound with the molecular formula C₂₂H₂₃Br₂N₃S₂. This benzotriazole derivative features two bromothiophene substituents and an octyl chain, making it a valuable intermediate in organic synthesis and materials science. Its unique structure is ideal for applications in optoelectronics, polymer chemistry, and as a building block for advanced functional materials. The compound is supplied as a crystalline solid with >95% purity (HPLC), ensuring consistent performance in research and industrial applications. Proper storage under inert conditions is recommended to maintain stability.

Properties

• CAS Number: 1254062-41-3
• Complexity: 478
• IUPAC Name: 4,7-bis(5-bromo-2-thienyl)-2-octyl-benzotriazole
• InChI: InChI=1S/C22H23Br2N3S2/c1-2-3-4-5-6-7-14-27-25-21-15(17-10-12-19(23)28-17)8-9-16(22(21)26-27)18-11-13-20(24)29-18/h8-13H,2-7,14H2,1H3
• InChI Key: KPXJKVVGOPZOPK-UHFFFAOYSA-N
• Exact Mass: 552.96797
• Molecular Formula: C22H23Br2N3S2
• Molecular Weight: 553.4
• SMILES: CCCCCCCCN1N=C2C(=CC=C(C2=N1)C3=CC=C(S3)Br)C4=CC=C(S4)Br
• Topological: 87.2
• Monoisotopic Mass: 550.97002
• Synonyms: 1254062-41-3, 4,7-Bis(5-bromo-2-thienyl)-2-n-octyl-2H-benzotriazole, 1254062-39-9, 4,7-Bis(5-bromothiophen-2-yl)-2-octyl-2H-benzo[d][1,2,3]triazole, 4,7-bis(5-bromothiophen-2-yl)-2-octylbenzotriazole, 4,7-bis(5-bromothiophen-2-yl)-2-octyl-2H-1,2,3-benzotriazole, MFCD27923045, DTXSID70857043, B4542, D89091, 4,7-Bis(5-bromothiophen-2-yl)-2-octyl-2H-benzotriazole

Application

4,7-Bis(5-bromo-2-thienyl)-2-n-octyl-2H-benzotriazole is primarily used as a key monomer in the synthesis of conjugated polymers for organic electronics, including organic photovoltaics (OPVs) and field-effect transistors (OFETs). Its brominated thiophene groups enable efficient cross-coupling reactions (e.g., Suzuki or Stille couplings) for polymer backbone extension. Researchers also employ this compound in the development of light-harvesting materials due to its tunable electronic properties. The octyl chain enhances solubility in common organic solvents, facilitating solution-processing in thin-film device fabrication.

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