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Application Protocols
No vendor‑validated bioassay protocols apply. For materials processing, a generalized OPV thin‑film workflow is provided as a starting point (literature-based; adjust to your system):
Substrate prep: clean ITO substrates (detergent → DI water → acetone → IPA), UV‑ozone; coat PEDOT:PSS, bake to remove water.
Active layer solution: dissolve donor polymer and ITIC‑Th in CB or o‑xylene at desired ratio; warm to fully dissolve; filter 0.2 μm PTFE.
Coating: spin at 1000–3000 rpm (optimize) or blade‑coat at controlled temperature; target ~100 nm thickness.
Post‑treatment: mild thermal anneal (e.g., 100 °C, 5–10 min) or solvent‑vapor anneal if beneficial.
Cathode interlayer: deposit ZnO or PDINN; complete with Al/Ag electrode by thermal evaporation.
Encapsulation: UV‑curable epoxy and glass caps under N2.
Characterize: J–V (AM1.5G), EQE, AFM, GIWAXS.
Note: Parameters are general examples only; optimize composition, solvent system, and processing window for your donor and device architecture. For research use only.
Biological Roles
This compound is a synthetic organic semiconductor for materials science applications and is not intended for biological use. It does not have recognized physiological roles, metabolic functions, or biochemical pathway involvement.
Mode of action: functions as an electron‑accepting, light‑harvesting small molecule within solid-state organic electronic devices, not within biological systems.
Biocompatibility/toxicity: no biological claims are made; evaluate any cytotoxicity only if relevant to specialized materials–bio interface research.
Regulatory status: for research use only; not a food, drug, or cosmetic ingredient.
Researchers seeking bio-relevant materials should consider conductive polymers or bioelectronic interfaces specifically engineered for biological environments.
Buffer Applications
Not typically applicable. ITIC‑Th is an apolar, water‑insoluble organic semiconductor and is not used to prepare aqueous buffer systems. For successful use, focus instead on organic solvent processing and thin‑film formation parameters (see Solvent Selection and Reaction & Applications).
Green Alternatives
Chlorinated solvents (e.g., chlorobenzene, o‑dichlorobenzene, chloroform) are common for ITIC-type NFAs but pose EHS burdens. Greener processing is increasingly viable with careful formulation.
Greener solvent options (literature/general):
Aromatic hydrocarbons: toluene, o‑xylene, mesitylene — lower toxicity vs many chlorinated solvents; often require elevated temperature or longer drying to achieve comparable film quality.
Ethers/anisole family: anisole (methyl phenyl ether) has favorable environmental metrics and aromatic character; can dissolve many donors and some NFAs at process temperatures.
Terpene-based solvents: p‑cymene, limonene — promising for blade/slot‑die; may need co‑solvent with modest polarity to fully solvate ITIC‑Th.
Alcohol/ester cosolvents: small fractions of octyl acetate or cyclohexanone have been explored to tune drying kinetics, though full NFA solubility must be verified.
Comparison (general, qualitative):
Chlorobenzene/o‑DCB: high film quality, mature know‑how; less green.
Toluene/o‑xylene: greener, similar Hansen parameters to CB; may need thermal assist; slower evaporation can aid morphology.
Anisole: greener, aromatic ether; sometimes requires co‑solvent or higher temperature; can improve safety profile in scale‑up.
Terpenes: renewable; viscosity/boiling point may affect coating windows; require optimization.
Implementation tips:
Conduct solubility and drying‑curve screens at target concentrations (5–20 mg/mL typical for lab spin‑coating).
Use cosolvent blends (e.g., o‑xylene/anisolic mixtures) to balance volatility and solubility.
Monitor film morphology via GIWAXS/AFM and device metrics to confirm parity with chlorinated‑solvent benchmarks.
Pharmaceutical Uses
Not applicable. ITIC‑Th is a research-grade organic semiconductor used in materials science (e.g., OPV/OPD) and is not employed as an API, excipient, or processing aid in pharmaceutical formulations. No pharmacopeial monographs are associated with this material. For research use only.
Physical Properties
Item-specific physicochemical specifications are not provided in the product data. Values below are general/literature-oriented notes for ITIC-family NFAs and should not be construed as this item’s specifications.
Physical state/appearance (typical for NFAs): dark colored crystalline solid or powder; low volatility.
Melting/thermal transitions: Not specified for this item; refer to CoA/Spec Sheet. (Literature for related ITIC variants reports high thermal stability and distinct melting/softening behaviors dependent on substitution pattern.)
Decomposition temperature: Not specified for this item; refer to CoA/Spec Sheet.
Density: Not specified for this item; refer to CoA/Spec Sheet.
Refractive index: Not applicable for a solid; thin-film optical constants vary with processing.
Solubility (general): insoluble in water; soluble in many chlorinated and aromatic organic solvents (e.g., chlorobenzene, o-dichlorobenzene, toluene, chloroform). Actual solubility depends strongly on temperature and substituent pattern; thienyl substitution often improves solubility in aromatics.
Partitioning/polarity: highly hydrophobic, π-conjugated; expected strong affinity for nonpolar to moderately polar aromatic solvents.
Optical properties (literature, thin films): ITIC-Th-type NFAs generally exhibit broad visible–NIR absorption with film λmax often red-shifted relative to solution and respectable extinction coefficients; exact spectra are process- and blend-dependent.
Electronic levels (literature): LUMO/HOMO positions are typically tuned vs. ITIC; absolute values depend on measurement method (CV/UPS) and film microstructure.
For quantitative values (mp, Td, solubility limits, UV–vis peaks) specific to this batch, please consult the CoA/Spec Sheet.
Quality and Grades
Grade/Purity: Not specified for this item; refer to CoA/Spec Sheet.
In materials science, high-performing NFAs benefit from:
High chemical purity and end-group integrity: trace amounts of incomplete end-capping or isomeric byproducts can impact film morphology and device performance.
Low residual metal/halide content: residual catalysts from synthesis may influence charge transport and stability; premium grades report ppb–ppm analytics.
Particle size and dispersibility control: consistent particle size improves solution preparation and printing uniformity.
Low residual solvent/moisture: enhances reproducibility and storage stability; Karl Fischer and residual solvent chromatograms are commonly referenced on CoA.
Optoelectronic QA: optional provision of thin-film absorption, photoluminescence, and CV profiles can assist batch-to-batch matching.
What to expect in the CoA/Spec Sheet for NFAs (general):
Identity confirmation by 1H/13C NMR, HRMS, and sometimes MALDI.
HPLC/UPLC area % purity.
Thermal analysis (TGA/DSC) for Td/Tg and phase behavior.
Solubility screening and recommended processing solvents.
Appearance/color and storage guidance.
If your application is chromatographically or optoelectronically sensitive (e.g., tandem cells, narrow processing windows), request detailed batch analytics and film-processing notes to ensure alignment with your donor polymer and fabrication protocol.
Reaction and Applications
This product is used primarily as an active-layer component in organic electronic devices rather than as a synthetic reagent.
Key applications (literature context):
Organic photovoltaics (OPV): nonfullerene acceptor in bulk heterojunctions with donor polymers such as PBDB‑T, PM6 (PBDB-T-2F), PTB7‑Th, and others. The “Th” variant often shows enhanced absorption overlap and favorable morphology control leading to strong Jsc and FF when processing is optimized.
Photodetectors (OPD): broad visible–NIR sensitivity; low dark current achievable with proper interlayers and device engineering.
Perovskite/organic hybrids and ternary blends: serves as an acceptor or secondary sensitizer to tune spectral response and morphology.
Thin-film transistors (OFETs): less common than OPV, but films can exhibit n-type transport depending on dielectric and processing.
Practical processing tips (general):
Prepare solutions under low light in dry, anhydrous CB/o‑DCB/toluene; warm (40–80 °C) with gentle stirring to aid dissolution; filter through 0.2 μm PTFE.
Blend ratios: donor:acceptor mass ratios in the 1:0.8–1.5 range are often screened; optimize per donor system.
Additives/annealing: small % high-boiling additives and thermal or solvent-vapor annealing can refine domain sizes (10–30 nm target ranges are common in high-performing films).
Substrates/interlayers: ITO/PEDOT:PSS or NiOx anodes; ZnO/PEIE or PFN-Br cathode modifiers frequently used; adapt to your stack.
Encapsulation: improves photo/oxygen stability; minimize exposure to ambient during/after fabrication.
All conditions above are general literature practices; tune to your materials set and device architecture.
Reaction Conditions
As a device material, ITIC‑Th is not commonly used in chemical reactions; instead, its performance depends on thin‑film processing. The following are general, literature-inspired processing conditions for OPV/OPD fabrication. These are not product specifications.
Solution preparation:
Concentration: commonly 5–20 mg/mL (single component) or total solids 10–25 mg/mL for donor:acceptor blends.
Temperature: gentle heating (40–80 °C) to dissolve; cool and 0.2 μm PTFE filter before coating.
Deposition:
Spin‑coating: adjust speed/time to target 80–200 nm active layers; optimize per solvent and substrate.
Blade/slot‑die: control substrate temperature (e.g., ambient–80 °C) and coating gap to tune crystallization kinetics.
Atmosphere: inert (N2 glovebox) recommended to limit O2/H2O uptake.
Post‑treatments:
Thermal annealing: mild (e.g., 80–120 °C, minutes) can improve ordering; exact conditions are donor/solvent dependent.
Solvent‑vapor annealing: CB or o‑xylene vapor exposure to refine phase separation.
Device stack (examples): ITO/PEDOT:PSS/active/ZnO/Al or ITO/NiOx/active/PDINN/Ag; interlayers tuned to work function and selectivity.
Characterization: GIWAXS/AFM for morphology; UV–vis for film spectra; CV/UPS for energy levels; J–V under AM1.5G and EQE for device metrics.
Always re‑optimize parameters for your specific donor polymer and scale (spin vs printing).
Safety and Handling
Safety details specific to this catalog item are not provided; follow prudent practices for aromatic, hydrophobic organic semiconductor powders. Always consult the product SDS for authoritative guidance.
GHS classification, pictograms, H-statements, signal word: Not specified for this item; refer to SDS.
Primary hazards (general): nuisance dust; potential eye/skin/respiratory irritation. Not expected to be volatile; combustion can produce CO/CO2 and nitrogen-containing irritants from cyano motifs.
PPE: lab coat, safety glasses, disposable nitrile gloves; use a dust mask or handle in a fume hood to avoid inhalation of particulates during weighing and film formulation.
Handling: protect from light (photoactive); minimize dust generation; avoid open flames and strong oxidizers. Prepare solutions in a fume hood; use clean, dry glassware to avoid particulate and moisture contamination that may impact device performance.
Incompatibilities (general): strong oxidizing agents; strong acids/bases may cause degradation over time. Avoid prolonged UV exposure of solids/solutions.
First aid (overview):
Skin/eye contact: rinse with water for several minutes; remove contaminated clothing; seek medical attention if irritation persists.
Inhalation: move to fresh air; seek medical attention if symptoms occur.
Ingestion: rinse mouth; do not induce vomiting; seek medical attention.
Spill/cleanup: avoid dust; collect mechanically; wipe with suitable organic solvent on absorbent; dispose of as organic laboratory waste per institutional and local regulations.
Fire-fighting: use dry chemical, CO2, or foam; wear SCBA.
Note: For research use only.
Solvent Selection
ITIC-Th is a hydrophobic, π-extended small molecule. It dissolves preferentially in aromatic and chlorinated organic solvents used in solution processing of organic electronics.
Cosolvent/additive strategies: small % of high-boiling additives (e.g., 1,8-diiodooctane, DIO) to tune nanoscale phase separation; employ cautiously.
Polarity/miscibility: prefers low- to medium-polarity, π-rich media; water immiscible.
Selection guidance:
For blade/slot-die coating with thicker wet films, choose higher-boiling CB or o-DCB to permit self-assembly.
For spin-coating at room temperature, CF/CB enable rapid film formation; adjust concentration and spin ramp to control domain sizes.
For greener workflows, consider o-xylene or anisole (see Green Alternatives).
Solvent purity: use anhydrous, inhibitor-free, low-particulate grades; 0.2 μm filtration of solutions prior to coating is recommended.
Donor polymer compatibility: match solvent to donor (e.g., PM6, PBDB-T, PTB7-Th) so both components co-dissolve; avoid selective solvation that causes macrophase separation.
Quick comparison (general):
CB (bp 132 °C): good film ordering, slower drying.
o-DCB (bp 180 °C): extended drying window; useful for printing.
CF (bp 61 °C): fast drying; may require additives/annealing.
Toluene/xylene: greener profile; may need elevated temperature to fully dissolve.
Storage and Reconstitution
Storage conditions (item-specific): Store at 2–8 °C, protected from light.
Shipping: Shipped on wet ice.
General handling: keep container tightly closed under inert gas (nitrogen/argon) if possible; include desiccant to minimize moisture. Minimize light exposure during weighing and solution prep.
Long‑term stability: Not specified for this item; refer to CoA/Spec Sheet. (In general, photoactive NFAs benefit from cool, dark, dry storage.)
Solution stability: Not specified for this item; prepare fresh solutions when critical, or store short‑term at 2–8 °C in amber vials under inert atmosphere.
Reconstitution/solution prep (general):
Choose an appropriate organic solvent (e.g., chlorobenzene, o‑dichlorobenzene, toluene).
Warm gently (40–60 °C) with stirring to aid dissolution; do not boil.
Filter through 0.2 μm PTFE before coating/printing.
Aliquoting: divide bulk material into small, single‑use vials to reduce ambient exposure.
Compatibility: avoid strong oxidants, strong acids/bases, and prolonged UV exposure.
Disposal: treat as nonhalogenated or halogenated organic waste according to the solvent system used and institutional guidelines.
For any batch‑specific shelf life and purity retention data, consult the CoA/Spec Sheet.
Structure and Identity
High–performance nonfullerene acceptor (NFA) material tailored for organic electronics/OPV research; “-Th” denotes a thienyl-substituted ITIC derivative.
InChIKey: Not specified for this item; refer to CoA/Spec Sheet.
SMILES: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Formula: Not specified for this item; refer to CoA/Spec Sheet.
Molecular Weight: Not specified for this item; refer to CoA/Spec Sheet.
Structural features (general description; literature):
Core–endgroup architecture typical of ITIC-family NFAs: a rigid, planar, fused aromatic donor–acceptor core flanked by two strongly electron‐withdrawing end groups (e.g., IC = 2-(3-oxo-2,3-dihydro-1H-inden-1-ylidene)malononitrile variants).
Thienyl substitution (the “Th” variant) increases conjugation and polarizability, often producing a red-shifted absorption and slightly raised LUMO relative to parent ITIC, beneficial for matching donor polymers.
Extended π-surface enabling strong π–π stacking and high crystallinity in solid films; supports efficient charge transport in bulk heterojunctions.
Functional groups (literature): multiple aromatic rings, dicyanomethylene acceptor motifs, carbonyls; no labile halides or acidic/basic centers.
2D structure (verbal): a symmetric, linear, π-extended backbone (fused polycyclic core) terminated by identical, strongly withdrawing indanone–dicyanovinyl-type caps; thienyl rings decorate the core periphery to tune packing and energy levels.
Note: Item-specific identifiers beyond CAS/CID are not provided here; consult the CoA for definitive structure string(s).
Synthetic Utility
ITIC‑Th is typically a final functional material rather than a synthetic intermediate. Nevertheless, understanding its functional groups informs stability, purification, and potential derivatization for structure–property studies.
Key functional motifs (general):
Electron‑withdrawing indanone–dicyanovinyl end groups (acceptor caps).
A rigid, fused aromatic core substituted with thienyl units (the “Th” variant), enhancing conjugation and tuning intermolecular packing.
Carbonyls and nitriles that define LUMO placement; largely inert under neutral conditions but sensitive to strong nucleophiles/bases.
Reactivity considerations:
End-group conjugation can undergo Michael-type additions under strong nucleophilic/basic conditions; avoid during processing.
Oxidative or photochemical stress may bleach chromophores; employ light protection and antioxidants only if proven benign to device performance.
Derivatization (research context): peripheral substitution or end-group modification enables systematic tuning of solubility, aggregation, and energy levels to map morphology–performance relationships.
Purification: final materials are often purified by repeated column chromatography, recrystallization, and Soxhlet extraction (hexanes → toluene/CB) to remove oligomers and regioisomers.
For synthetic chemists exploring analog libraries, maintain rigorous characterization (NMR, HRMS/MALDI, HPLC, TGA/DSC, UV–vis/CV) to ensure that structure–property correlations are not confounded by impurities or polymorph content.
Target Specificity
Not applicable. This product is not an antibody, enzyme, or biological probe; no antigen/epitope/clone specificity information applies.
Preguntas frecuentes
What is the purity of this product?
This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.
How should this product be stored?
Store at 2–8 °C, protected from light. The material is light-sensitive — keep it in its original opaque or amber container.
How is this product shipped?
This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.
What are the CAS number, molecular formula and molecular weight?
The CAS Number is 1889344-13-1, the molecular formula is C86H74N4O2S8, and the molecular weight is 1452.05 g/mol. InChIKey IBMVRGMZLQWAJY-SLZAGEDMSA-N.
What documentation is provided?
Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.
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