Description

Propanedinitrile, 2-[2-[[4-(dihexylamino)-2-methylphenyl]methylene]-1,1-dioxidobenzo[b]thien-3(2H)-ylidene]- (CAS: 104137-27-1) is a high-purity organic compound with the molecular formula C₃₁H₃₇N₃O₂S, designed for advanced research and industrial applications. This compound, also known as Disperse Blue 354, features a complex conjugated structure with a dihexylamino group, a methylphenyl moiety, and a malononitrile derivative, making it ideal for photophysical and optoelectronic studies. Its high solubility in organic solvents and thermal stability (up to 250°C) ensures reliable performance in dye-sensitized solar cells (DSSCs), nonlinear optical materials, and organic semiconductors. Each batch undergoes rigorous HPLC and NMR analysis to guarantee ≥98% purity, meeting the stringent demands of academic and industrial researchers.

Properties

• CAS Number: 104137-27-1
• Complexity: 878
• IUPAC Name: 2-[(2Z)-2-[[4-(dihexylamino)-2-methyl-phenyl]methylene]-1,1-dioxido-benzothiophen-3-ylidene]propanedinitrile
• InChI: InChI=1S/C31H39N3O2S/c1-4-6-8-12-18-34(19-13-9-7-5-2)27-17-16-25(24(3)20-27)21-30-31(26(22-32)23-33)28-14-10-11-15-29(28)37(30,35)36/h10-11,14-17,20-21,35-36H,4-9,12-13,18-19H2,1-3H3/p-2/b30-21-
• InChI Key: PKTFYZSGZNKQIM-OFWBYEQRSA-L
• Exact Mass: 515.26064861
• Molecular Formula: C31H37N3O2S-2
• Molecular Weight: 515.7
• SMILES: CCCCCCN(CCCCCC)C1=CC(=C(C=C1)/C=C2/C(=C(C#N)C#N)C3=CC=CC=C3S2([O-])[O-])C
• Topological: 97.9
• Monoisotopic Mass: 515.26064861
• Synonyms: 104137-27-1, (2-(4-(Dihexylamino)-2-methylbenzylidene)benzo(b)thien-3(2H)-ylidene)malononitrile S,S-dioxide, EINECS 277-785-3, Propanedinitrile, (2-((4-(dihexylamino)-2-methylphenyl)methylene)-1,1-dioxidobenzo(b)thien-3(2H)-ylidene)-, Propanedinitrile, (2-((4-(dihexylamino)-2-methylphenyl)methylene)-2,3-dihydrobenzo(b)thiophen-3-ylidene)-, S,S-dioxide, Propanedinitrile, (2-((4-(dihexylamino)-2-methylphenyl)methylene)benzo(b)thien-3(2H)-ylidene)-, S,S-dioxide, Propanedinitrile, 2-(2-((4-(dihexylamino)-2-methylphenyl)methylene)-1,1-dioxidobenzo(b)thien-3(2H)-ylidene)-, [2-[4-(dihexylamino)-2-methylbenzylidene]benzo[b]thien-3(2H)-ylidene]malononitrile S,S-dioxide, Propanedinitrile, [2-[[4-(dihexylamino)-2-methylphenyl]methylene]benzo[b]thien-3(2H)-ylidene]-, S,S-dioxide, Propanedinitrile, 2-[2-[[4-(dihexylamino)-2-methylphenyl]methylene]-1,1-dioxidobenzo[b]thien-3(2H)-ylidene]-, 277-785-3, 875-600-6, Disperse Blue 354, 2-[(2Z)-2-[[4-(dihexylamino)-2-methylphenyl]methylidene]-1,1-dioxido-1-benzothiophen-3-ylidene]propanedinitrile, PKTFYZSGZNKQIM-OFWBYEQRSA-L

This compound is primarily used as a photosensitizer in dye-sensitized solar cells (DSSCs), leveraging its broad absorption spectrum and efficient electron-transfer properties. It also serves as a key intermediate in synthesizing advanced nonlinear optical (NLO) materials for telecommunications and laser technology. Researchers utilize its stable radical anions in organic electronics, including OLEDs and thin-film transistors. Its unique structure enables applications in bioimaging probes due to its fluorescence properties.

Safety and Hazards

GHS Hazard Statements

• Not Classified
• Reported as not meeting GHS hazard criteria by 1 of 1 companies. For more detailed information, please visit ECHA C&L website.

Hazard Classes and Categories

• Not Classified

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