Description

2,6-Bis(trimethytin)-4,8-bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene (CAS No. 1514905-25-9) is a high-purity organotin compound with the molecular formula C₄₀H₅₆F₂S₄Sn₂. This specialized chemical features a benzo[1,2-b:4,5-b’]dithiophene core functionalized with fluorinated thiophene groups and trimethylstannyl moieties, making it an advanced material for optoelectronic and polymer research. The 2-ethylhexyl side chains enhance solubility in organic solvents, while the fluorine substituents contribute to electronic tuning. This compound is rigorously characterized by ¹H NMR, ¹³C NMR, and mass spectrometry to ensure >98% purity (HPLC). Suitable for glove box handling under inert atmosphere due to air-sensitive tin bonds. Packaged in amber glass vials with argon protection to ensure stability during shipping and storage.

Properties

• CAS Number: 1514905-25-9
• Complexity: 927
• IUPAC Name: [4,8-bis[5-(2-ethylhexyl)-4-fluoro-2-thienyl]-2-trimethylstannyl-thieno[2,3-f]benzothiophen-6-yl]-trimethyl-stannane
• InChI: InChI=1S/C34H38F2S4.6CH3.2Sn/c1-5-9-11-21(7-3)17-27-25(35)19-29(39-27)31-23-13-15-38-34(23)32(24-14-16-37-33(24)31)30-20-26(36)28(40-30)18-22(8-4)12-10-6-2;;;;;;;;/h13-14,19-22H,5-12,17-18H2,1-4H3;6*1H3;;
• InChI Key: JAEGDDGOGVSXLM-UHFFFAOYSA-N
• Exact Mass: 940.12710
• Molecular Formula: C40H56F2S4Sn2
• Molecular Weight: 940.6
• SMILES: CCCCC(CC)CC1=C(C=C(S1)C2=C3C=C(SC3=C(C4=C2SC(=C4)[Sn](C)(C)C)C5=CC(=C(S5)CC(CC)CCCC)F)[Sn](C)(C)C)F
• Topological: 113
• Monoisotopic Mass: 942.12770
• Synonyms: 1514905-25-9, 2,6-bis(trimethytin)-4,8-bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo(1,2-b:4,5-b’)dithiophene, 2,6-Bis(trimethytin)-4,8-bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene, 890-451-7, (4,8-Bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane), MFCD32695493, [4,8-bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]-2-trimethylstannylthieno[2,3-f][1]benzothiol-6-yl]-trimethylstannane, IN1771,(4,8-Bis(5-(2-ethylhexyl)-4-fluorothiophen-2-yl)benzo[1,2-b:4,5-b’]dithiophene-2,6-diyl)bis(trimethylstannane), 4,8-Bis-[5-(2-ethyl-hexyl)-4-fluoro-thiophen-2-yl]-2,6-bis-trimethylstannanyl-1,5-dithia-s-indacene, SCHEMBL23040649, ZB0864, FB175742, SY330352, E84626, [4,8-Bis[5-(2-ethylhexyl)-4-fluorothiophen-2-yl]benzo[1,2-b:4,5-b inverted exclamation mark ]dithiophene-2,6-diyl]bis(trimethylstannane)

Application

This stannylated benzo-dithiophene derivative serves as a critical monomer for synthesizing low-bandgap conjugated polymers in organic photovoltaics (OPVs). The compound enables precise tuning of HOMO/LUMO levels when copolymerized with electron-deficient acceptors. Its fluorinated design enhances charge carrier mobility in thin-film transistor applications. Researchers utilize this material to develop high-performance active layers for bulk heterojunction solar cells. The trimethylstannyl groups facilitate Stille cross-coupling reactions for controlled polymerizations.

Safety and Hazards

GHS Hazard Statements

• H300+H310+H330 (100%): Fatal if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation]
• H300 (100%): Fatal if swallowed [Danger Acute toxicity, oral]
• H310 (100%): Fatal in contact with skin [Danger Acute toxicity, dermal]
• H330 (100%): Fatal if inhaled [Danger Acute toxicity, inhalation]
• H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
• H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]

Precautionary Statements

• P260, P262, P264, P270, P271, P273, P280, P284, P301+P316, P302+P352, P304+P340, P316, P320, P321, P330, P361+P364, P391, P403+P233, P405, and P501

Hazard Classes and Categories

• Acute Tox. 2 (100%)
• Acute Tox. 1 (100%)
• Acute Tox. 2 (100%)
• Aquatic Acute 1 (100%)
• Aquatic Chronic 1 (100%)

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