Description

4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(2-hexyldecyl)-2H-benzo[d][1,2,3]triazole (CAS: 1887135-96-7) is a high-purity, halogenated benzotriazole derivative designed for advanced research applications in organic electronics and materials science. With the molecular formula C₃₀H₃₇Br₂F₂N₃S₂, this compound features a unique combination of bromothiophene and difluorobenzotriazole moieties, making it an excellent candidate for optoelectronic studies, including organic photovoltaics (OPVs) and organic field-effect transistors (OFETs). The 2-hexyldecyl side chain enhances solubility in common organic solvents, facilitating thin-film processing. This product is rigorously characterized by HPLC, NMR, and mass spectrometry to ensure ≥95% purity, meeting the stringent requirements of researchers in academia and industry.

Properties

• CAS Number: 1887135-96-7
• Complexity: 673
• IUPAC Name: 4,7-bis(5-bromo-2-thienyl)-5,6-difluoro-2-(2-hexyldecyl)benzotriazole
• InChI: InChI=1S/C30H37Br2F2N3S2/c1-3-5-7-9-10-12-14-20(13-11-8-6-4-2)19-37-35-29-25(21-15-17-23(31)38-21)27(33)28(34)26(30(29)36-37)22-16-18-24(32)39-22/h15-18,20H,3-14,19H2,1-2H3
• InChI Key: OGFVBTYFQPBCTH-UHFFFAOYSA-N
• Exact Mass: 701.07432
• Molecular Formula: C30H37Br2F2N3S2
• Molecular Weight: 701.6
• SMILES: CCCCCCCCC(CCCCCC)CN1N=C2C(=C(C(=C(C2=N1)C3=CC=C(S3)Br)F)F)C4=CC=C(S4)Br
• Topological: 87.2
• Monoisotopic Mass: 699.07637
• Synonyms: 1887135-96-7, 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(2-hexyldecyl)-2H-benzo[d][1,2,3]triazole, 4,7-bis(5-bromothiophen-2-yl)-5,6-difluoro-2-(2-hexyldecyl)-2H-benzo(d)(1,2,3)triazole, 890-916-4, 4,7-Bis(5-bromo-2-thienyl)-5,6-difluoro-2-(2-hexyldecyl)-2H-benzotriazole, BTZ2F610-2ThBr, SCHEMBL21905439, AS-86085, DB-094598, G86295, 2H-Benzotriazole,4,7-bis(5-bromo-2-thienyl)-5,6-difluoro-2-(2-hexyldecyl)-

Application

This compound is primarily used as a key building block in the synthesis of conjugated polymers and small-molecule semiconductors for organic electronic devices. Its brominated thiophene groups enable efficient cross-coupling reactions (e.g., Suzuki or Stille couplings) for polymerizations. The benzotriazole core contributes to electron-deficient character, enhancing n-type semiconductor performance. Researchers utilize it in bulk heterojunction solar cells and OLED materials due to its tunable optoelectronic properties.

Safety and Hazards

GHS Hazard Statements

• H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
• 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

• P261, P264, P264+P265, P270, P271, P280, P301+P316, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 3 (100%)
• Skin Irrit. 2 (100%)
• Eye Irrit. 2 (100%)
• STOT SE 3 (100%)

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