Description

2,7-Dibromo-5,5-bis(3,7-dimethyloctyl)-5H-dithieno[3,2-b:2′,3′-d]pyran (CAS No. 1295502-26-9) is a high-purity, synthetic organic compound with the molecular formula C₂₉H₄₄Br₂OS₂. This brominated dithienopyran derivative features a rigid fused-ring core structure with two bromine substituents at the 2- and 7-positions, enhancing its reactivity for cross-coupling reactions. The 3,7-dimethyloctyl side chains impart excellent solubility in common organic solvents while maintaining thermal stability. Ideal for advanced materials research, this compound serves as a key intermediate in the synthesis of conjugated polymers for organic electronics, including organic photovoltaics (OPVs) and field-effect transistors (OFETs). Supplied as a crystalline solid with >95% purity (HPLC), each batch undergoes rigorous QC analysis including ¹H/¹³C NMR and mass spectrometry verification. Store under inert atmosphere at -20°C for optimal shelf life.

Properties

• CAS Number: 1295502-26-9
• Complexity: 577
• IUPAC Name: 4,11-dibromo-8,8-bis(3,7-dimethyloctyl)-7-oxa-3,12-dithiatricyclo[7.3.0.02,6]dodeca-1(9),2(6),4,10-tetraene
• InChI: InChI=1S/C29H44Br2OS2/c1-19(2)9-7-11-21(5)13-15-29(16-14-22(6)12-8-10-20(3)4)23-17-25(30)33-27(23)28-24(32-29)18-26(31)34-28/h17-22H,7-16H2,1-6H3
• InChI Key: CHWSCQNZHMPVHT-UHFFFAOYSA-N
• Exact Mass: 632.11798
• Molecular Formula: C29H44Br2OS2
• Molecular Weight: 632.6
• SMILES: CC(C)CCCC(C)CCC1(C2=C(C3=C(O1)C=C(S3)Br)SC(=C2)Br)CCC(C)CCCC(C)C
• Topological: 65.7
• Monoisotopic Mass: 630.12003
• Synonyms: 1295502-26-9, 2,7-Dibromo-5,5-bis(3,7-dimethyloctyl)-5H-dithieno[3,2-b:2′,3′-d]pyran, SCHEMBL11924896, 5H-Dithieno[3,2-B:2′,3′-D]pyran, 2,7-dibromo-5,5-bis(3,7-dimethyloctyl)-

Application

This dibrominated dithienopyran derivative is primarily employed as a monomer for Suzuki or Stille polymerization reactions to create conjugated polymers with tailored optoelectronic properties. Researchers utilize it in developing narrow bandgap materials for organic solar cells due to its strong electron-donating characteristics. The compound’s extended π-conjugation system makes it valuable for constructing ambipolar semiconductor materials in thin-film transistor applications. It also serves as a precursor for small molecule organic semiconductors through subsequent functionalization reactions.

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