Description

4,7-Bis(5-bromo-4-(2-octyldodecyl)thiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole (CAS No. 1504626-07-6) is a high-purity, specialized organic compound with the molecular formula C₅₄H₈₄Br₂F₂N₂S₃. This advanced material features a benzothiadiazole core flanked by brominated thiophene units and solubilizing 2-octyldodecyl side chains, making it ideal for solution-processable organic electronic applications. Its unique combination of electron-deficient benzothiadiazole and electron-rich thiophene moieties, along with fluorine substitution, enables fine-tuning of electronic properties. The compound is supplied as a solid with rigorous quality control to ensure batch-to-batch consistency for research and development purposes. Store under inert atmosphere at -20°C for optimal stability.

Properties

• CAS Number: 1504626-07-6
• Complexity: 1030
• IUPAC Name: 4,7-bis[5-bromo-4-(2-octyldodecyl)-2-thienyl]-5,6-difluoro-2,1,3-benzothiadiazole
• InChI: InChI=1S/C54H84Br2F2N2S3/c1-5-9-13-17-21-23-27-31-35-41(33-29-25-19-15-11-7-3)37-43-39-45(61-53(43)55)47-49(57)50(58)48(52-51(47)59-63-60-52)46-40-44(54(56)62-46)38-42(34-30-26-20-16-12-8-4)36-32-28-24-22-18-14-10-6-2/h39-42H,5-38H2,1-4H3
• InChI Key: JQZMVPSWTHIPKG-UHFFFAOYSA-N
• Exact Mass: 1054.41110
• Molecular Formula: C54H84Br2F2N2S3
• Molecular Weight: 1055.3
• SMILES: CCCCCCCCCCC(CCCCCCCC)CC1=C(SC(=C1)C2=C(C(=C(C3=NSN=C23)C4=CC(=C(S4)Br)CC(CCCCCCCC)CCCCCCCCCC)F)F)Br
• Topological: 111
• Monoisotopic Mass: 1052.41315
• Synonyms: 1504626-07-6, 4,7-Bis(5-bromo-4-(2-octyldodecyl)thiophen-2-yl)-5,6-difluorobenzeno(c)(1,2,5)thiadiazole, 4,7-bis(5-bromo-4-(2-octyldodecyl)thiophen-2-yl)-5,6-difluorobenzeno[c][1,2,5]thiadiazole, 890-914-3, 4,7-Bis(5-bromo-4-(2-octyldodecyl)thiophen-2-yl)-5,6-difluorobenzo[c][1,2,5]thiadiazole, BT2F-2Th812Br, SCHEMBL17747413, G92106, 2,1,3-Benzothiadiazole,4,7-bis[5-bromo-4-(2-octyldodecyl)-2-thienyl]-5,6-difluoro-

Application

This compound serves as a key building block for organic semiconductors in photovoltaic devices and thin-film transistors. Its extended π-conjugation and electron-accepting properties make it particularly suitable as a non-fullerene acceptor in organic solar cells. Researchers utilize this material to develop high-performance organic electronic devices with improved charge transport characteristics. The brominated thiophene units allow for further functionalization through cross-coupling reactions.

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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