Diethanolammonium iodide - ≥97% , CAS No.D492664

CAS: D492664 Cat. No.: D492664 Summenformel: C₄H₁₂INO₂ Molekulargewicht: 233.05

GRADE & PURITY ≥97%

Synonyms

(HOEt)2NH•HI

Storage

Protected from light,Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

(HOEt)2NH•HI

Spezifikationen & Reinheit

≥97%

Storage

Protected from light,Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥97%

Namen und Kennungen

Molekulargewicht

233.05

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Moisture sensitive；Light sensitive

Application Protocols

No item-specific tested applications or protocols are provided in the Product Data. The following literature-style, general guidance is offered for common materials uses. Adjust to your system.

• Perovskite 2D layer formation (general):

  1. Prepare a 0.1 M solution of diethanolammonium iodide and PbI2 in DMF:DMSO (4:1) under inert atmosphere and low light.
  2. Filter (0.2 µm PTFE) and dispense onto a preheated substrate; spin at 3000 rpm for 30 s with antisolvent drip at 10 s.
  3. Anneal at 100 °C for 10 min; cool under inert gas. Characterize by XRD/PL.

• Surface passivation (general):

  1. Dissolve 10 mg/mL in isopropanol.
  2. Spin-coat over a preformed perovskite film at 4000 rpm for 20 s.
  3. Anneal at 90 °C for 5 min; assess optoelectronic properties.

• Ion-exchange (general):

  1. Dissolve the salt in minimal ethanol/water; add equimolar AgBF4 in the dark.
  2. Stir, filter off AgI, and evaporate solvent to obtain the BF4− salt.

These are generic, literature-inspired procedures intended as starting points. Optimize concentrations, temperatures, and timings for your specific substrates, device stack, and safety constraints.

Biological Roles

This product is intended for research use only. No medical or clinical claims are made.

General/literature context (for the constituent base, diethanolamine):

• Diethanolamine (DEA) is a secondary amine and diol that participates in acid–base equilibria in aqueous systems and can chelate/coordinate metal ions via the amine and hydroxyl groups.
• DEA is structurally related to ethanolamine, a component of phospholipid headgroups, but DEA itself is not a canonical metabolite. Protonated forms (like diethanolammonium) are fully water soluble and engage extensively in hydrogen bonding.

Relevance to lab biochemistry (general):

• As a buffering component near alkaline pH (conjugate acid pKaH ~8.9–9.2), DEA is sometimes used in enzyme assays or electrophoresis buffers. However, the iodide counterion can interfere with halide-sensitive enzymes, redox systems, or halide-selective electrodes.
• The iodide anion may participate in redox chemistry (I−/I2/I3−) under oxidizing conditions or light, potentially complicating biological assays.

Practical advice

• If used in biochemical assays, validate compatibility with halide-sensitive steps and avoid nitrite sources to preclude nitrosation of secondary amines.
• For cell-related work, dedicated biological-grade reagents with established endotoxin/bioburden specs are recommended; those specs are not provided for this item.

Buffer Applications

Not a standard buffering reagent in its iodide salt form. The conjugate acid/base pair of diethanolamine can buffer in the alkaline region, but the iodide counterion may be undesirable in many systems.

• Buffering range (literature/general):

  • Diethanolamine/diethanolammonium systems buffer effectively around pH 8.3–9.8 (pKaH ≈ 8.9–9.2 at 25 °C).

• Practical use notes:

  • Consider using diethanolamine free base titrated with a preferred acid (e.g., HCl, acetic acid) to avoid iodide in buffer systems.
  • If this iodide salt is used, prepare solutions freshly with CO2‑free water, protect from light, and avoid oxidants to prevent I− oxidation.

• Example preparation (illustrative, literature/general; not a specification):

  • 0.1 M DEA buffer near pH 9.0: Dissolve calculated DEA in water and titrate with HCl to pH 9.0. For iodide-containing buffers, analogous pH can be reached by mixing DEA with HI, but the presence of I− should be justified by the application.

Given its materials-science focus, users typically employ this salt in thin-film processing or ion-exchange contexts rather than as a routine biochemical buffer.

Green Alternatives

Consider solvent and process choices to improve the environmental profile when working with diethanolammonium iodide.

• Greener solvent substitutions (literature/general):

  • Replace high-toxicity aprotics (DMF, NMP) with lower-toxicity options where feasible:
    • DMSO (still high boiling) or GBL can be acceptable compromises in perovskite processing.
    • Alcohols (ethanol, isopropanol) and water for post-treatments and rinses when compatible with film integrity.
  • Use antisolvents with improved EHS profiles (e.g., anisole, isopropyl acetate) instead of chlorobenzene where process allows.

• Process intensification:

  • Low-temperature, rapid spin/slot-die coating to reduce energy use in annealing; explore photonic or solvent-vapor annealing to shorten times.
  • Closed, inerted coating lines with solvent capture minimize emissions and iodide oxidation.

• Waste minimization:

  • Aqueous or alcoholic workups preferred over halogenated solvents when possible.
  • Segregate iodide-containing waste; recover solvents via distillation.

Comparison snapshot (general)

• DMF vs ethanol/water: DMF gives superior solubility/film control but higher toxicity and regulatory burden; ethanol/water improve safety but may disrupt perovskite crystallization—pilot trials needed.

Note: The reagent identity itself is fixed; “green” improvements usually come from solvent selection, processing conditions, and waste handling rather than substituting the salt.

Pharmaceutical Uses

This product is supplied for research use only. No medical or clinical uses are claimed or supported.

General formulation context (literature/general):

• Diethanolamine is sometimes used in pharmaceutical or cosmetic formulations as a neutralizing agent for fatty acids or to adjust pH. However, specific pharmacopeial monographs pertain to the free base, not to the iodide salt.
• Iodide counterions are not commonly selected for excipient buffers due to redox activity and potential interactions with actives and packaging.

Implications for development labs:

• For preformulation or excipient screening, if an ethanolamine-derived cation is desired, chloride, acetate, or sulfate counterions are typically preferred over iodide.
• If used in materials associated with drug delivery research (e.g., film formers, coatings), thoroughly assess iodide compatibility, extractables/leachables, and photostability; none of these attributes are specified for this item and must be determined experimentally.

Regulatory note

• No pharmacopeial grade/compendial status is provided for this item; consult CoA/Spec Sheet if compendial compliance is required for nonclinical studies.

Physical Properties

Item-specific specifications are not provided in the Product Data. The following are typical/literature characteristics for diethanolammonium iodide; they are not product specifications.

• Physical state/appearance: Not specified for this item; refer to CoA/Spec Sheet. (Many organic ammonium iodides are hygroscopic solids.)
• Melting point: Not specified for this item; refer to CoA/Spec Sheet.
• Boiling point: Not applicable for an ionic salt (decomposes before boiling) (literature/general).
• Density: Not specified for this item; refer to CoA/Spec Sheet.
• Solubility (literature/general):
  • Highly soluble in water due to ionic character and hydrogen bonding capacity of the diol cation.
  • Readily soluble in polar protic solvents (methanol, ethanol) and polar aprotic solvents of high dielectric constant (DMSO, DMF). Limited solubility expected in nonpolar solvents.
• LogP: Not applicable/relevant for ionic salts in water (literature/general).
• pKa (related base, literature): Diethanolamine conjugate acid pKaH ~8.9–9.2 (aqueous, 25 °C) for R2NH2+ ⇌ R2NH + H+ (indicative; exact value depends on ionic strength). This relates to the acid–base behavior of the cation.
• Refractive index: Not applicable for solids; Not specified for this item; refer to CoA/Spec Sheet.

Practical implications (general)

• Hygroscopic nature and strong water affinity favor rapid dissolution but require dry handling to maintain composition.
• Iodide can undergo slow air/photochemical oxidation to iodine; limit light and air exposure.

Quality and Grades

• Item-specific grade/purity: Not specified for this item; refer to CoA/Spec Sheet.

Guidance on typical grade considerations (general):

• Research grade organic ammonium halides for materials applications are commonly controlled for:
  • Halide purity (iodide vs iodate), trace metal content (which can poison electronic materials), water content (hygroscopicity), and residual amine/solvent.
  • Optical quality/low UV–Vis absorbing impurities when used for optoelectronic films.
• If provided, “electronic grade” or “perovskite grade” often implies low alkali/transition-metal contaminants and tightly controlled moisture content; “ACS/AR grade” addresses general chemical purity but not necessarily electronic performance.
• Stabilization: No stabilizers are indicated in the Product Data. For iodide salts, protection from light and air is often sufficient to suppress I− → I2 oxidation; inert-atmosphere packaging (argon charged) as noted can preserve quality.

Recommendations

• Verify batch-specific data (e.g., water content, iodate/iodine levels, trace metals) on the CoA if your application is moisture- or defect-sensitive (e.g., perovskite thin films).
• For reproducibility in device fabrication, use material from a single lot and store in a desiccator under inert gas, minimizing headspace exposure.

Reaction and Applications

Materials and synthetic roles where diethanolammonium iodide is utilized (literature/general):

• Halide perovskites (2D/3D interfaces):

  • Serves as an organic ammonium iodide to form or passivate layered Ruddlesden–Popper perovskites (e.g., (DEA)2PbI4, DEA = diethanolammonium), improving moisture tolerance and film morphology.
  • Post-deposition surface treatment of 3D Pb/Sn perovskites to reduce nonradiative recombination via formation of a thin 2D cap.

• Crystal engineering and hydrogen-bonded frameworks:

  • The diol ammonium cation provides multiple H‑bond donors/acceptors, enabling salt cocrystals and templating roles.

• Organic synthesis and ion metathesis:

  • Source of protonated diethanolamine under iodide counterion; useful for exchanging halides or preparing other diethanolammonium salts via metathesis (e.g., with AgX to swap I−).

Practical tips (general)

• Film processing: Prepare 0.02–0.2 M solutions in DMF/DMSO or IPA for surface treatments; spin-coat under low light and inert atmosphere; brief anneal promotes interface formation.
• Precursor stoichiometry: For quasi‑2D perovskites, vary large/small cation ratio to tune n‑value and optical band edge; excess iodide can influence halide stoichiometry.
• Avoid nitrosating conditions: Secondary amines can form nitrosamines; maintain low nitrite levels, especially under acidic conditions.

All parameters above are general literature guidance and should be optimized per substrate, solvent system, and device architecture.

Reaction Conditions

Typical literature conditions for applications involving diethanolammonium iodide (to be optimized per system):

• Formation of 2D iodoplumbates (e.g., (DEA)2PbI4):

  • Solvents: DMF/DMSO (4:1 to 9:1 v/v) or GBL/DMSO.
  • Concentrations: 0.05–0.5 M in the large organic cation relative to metal halide for quasi‑2D; adjust for target n‑value.
  • Deposition: Spin-coating 2000–5000 rpm for 20–60 s under inert atmosphere and low light; optional antisolvent drip (isopropanol, isopropyl acetate, anisole).
  • Annealing: 90–120 °C for 5–20 min to promote crystallization; monitor to avoid iodide loss.

• Surface treatment/passivation of 3D perovskite films:

  • Post-treatment solution: 2–20 mg/mL in IPA, ethanol, or DMF; brief spin-on (5–30 s) followed by mild anneal (80–100 °C, 1–10 min).
  • Outcome: Formation of thin 2D capping layer and reduction of surface trap states (verify by PL/QE).

• Ion metathesis to alternative anions:

  • Dissolve salt in minimal water or alcohol; add stoichiometric AgX (X = desired anion) under light protection; filter AgI precipitate; concentrate filtrate to obtain new salt.

Caveats

• Maintain inert, light-protected conditions to limit I− → I2 oxidation.
• Control moisture content; water strongly affects film formation and phase purity.
• All values above are general literature guidance; they are not specifications for this item.

Safety and Handling

No item-specific GHS details are provided in the Product Data. Always consult the SDS for authoritative information. The following are general safety considerations for organic ammonium iodides and diethanolamine salts:

• Anticipated hazards (general):

  • May cause irritation to skin, eyes, and respiratory tract upon contact or inhalation of dust.
  • Iodide salts can cause discoloration of skin or materials and may slowly oxidize to iodine under light/air.

• GHS/CLP: Not specified for this item; refer to CoA/Spec Sheet and SDS for signal word, hazard statements, and pictograms.

• PPE and handling:

  • Wear lab coat, safety glasses or face shield, and appropriate chemical-resistant gloves (e.g., nitrile).
  • Handle powders in a fume hood to avoid dust inhalation. Avoid contact with strong oxidizers and nitrosating agents.
  • Protect from light; minimize exposure to air and moisture. The product is noted to be argon charged.

• Incompatibilities (general):

  • Strong oxidizers (risk of iodide oxidation and exotherm), strong bases/acids in combination with oxidants, nitrosating agents (secondary amines can form nitrosamines under nitrosating conditions; avoid nitrite in acidic media).

• First aid (overview):

  • Skin/eye contact: Rinse with water for ≥15 min; 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.

• Waste: Collect as halide-containing organic salt; dispose according to institutional and local regulations.

Solvent Selection

Diethanolammonium iodide is a polar ionic compound; solvent choice should reflect its strong hydrophilicity and hydrogen-bonding capacity.

• Miscibility/solubility profile (literature/general):

  • Water: Highly soluble.
  • Polar protic: Methanol, ethanol, isopropanol – good to excellent solubility.
  • Polar aprotic, high dielectric: DMSO, DMF, NMP – typically excellent solubility; GBL also useful in perovskite processing.
  • Lower polarity: Acetonitrile – moderate; acetone – variable; nonpolar solvents – poor.

• Selection by application:

  • Perovskite precursor solutions: DMF/DMSO or GBL/DMSO blends commonly used; addition of IPA/EtOH for post-treatments.
  • Aqueous chemistry or ion-exchange: Water preferred; pH control important given cation acid–base equilibria.
  • Crystallization: Alcohol/water mixtures can tune solubility; antisolvents (e.g., diethyl ether, EtOAc) may precipitate the salt from polar solutions.

• Practical tips:

  • Limit water uptake during weighing and dissolution (use anhydrous solvents where required for film quality).
  • For iodide integrity, avoid strong oxidants and exposure to UV during dissolution.

Small comparison (general)

• Water: maximum solubility, easiest handling; may introduce moisture into moisture-sensitive device stacks.
• DMF/DMSO: excellent solvent power and film formation control; consider toxicity and removal during processing.
• Alcohols: benign, fast drying; may influence perovskite crystallization kinetics.

Storage and Reconstitution

Item-specific storage requirements (from Product Data):

• Storage conditions: Protected from light, Room temperature, Argon charged.
• Shipped: Normal conditions.

Best practices (general):

• Keep container tightly closed with minimal headspace; if available, blanket with inert gas after each use. Store in a desiccator or dry cabinet to limit moisture uptake.
• Use amber or foil-wrapped containers to limit photochemical oxidation of iodide.
• Avoid proximity to oxidizers and nitrosating agents.

Reconstitution and solution handling (general guidance):

• Solvents: Water, methanol, ethanol, isopropanol, DMF, DMSO typically dissolve the salt readily.
• Technique: Prepare solutions under inert atmosphere when used for moisture/oxygen-sensitive materials work (e.g., perovskites). Filter through 0.2 µm PTFE/NYLON as appropriate.
• Stability: Not specified for this item; refer to CoA/Spec Sheet. Prepare fresh solutions when possible; store working solutions in amber vials under inert gas at room temperature or refrigerated depending on solvent, and monitor for discoloration (indicative of I2 formation).
• Freeze–thaw: Generally not applicable to solids; for solutions, avoid repeated freeze–thaw cycles to prevent concentration drift and crystallization.

Research use note: For research use only, as provided in the Product Data.

Structure and Identity

Diethanolammonium iodide is the protonated salt of diethanolamine with iodide as the counter‑anion. It is an organic ammonium halide frequently used in materials chemistry (e.g., halide perovskites) and as a specialty reagent.

• Item-specific identifiers from Product Data:

  • SKU: D492664
  • CAS: D492664 (catalog placeholder)
  • Category: Materials Science (全部 / 可售 / 材料科学)

• Structure (literature/general):

  • Cation: diethanolammonium, H2N+(CH2CH2OH)2 (secondary ammonium with two hydroxyethyl substituents)
  • Anion: iodide, I−
  • Functional groups: secondary ammonium, two primary alcohols, iodide counterion
  • 2D description: Central protonated nitrogen (positive) bonded to two ethyl chains that each terminate in hydroxyl groups; charge balanced by iodide.

• Molecular formula (literature): C4H12INO2

• Molecular weight (literature, approximate): ~233.05 g/mol

• SMILES (literature): H2N+CCO.[I-]

• InChIKey: Not specified for this item; refer to CoA/Spec Sheet.

Notes

• Structural and identifier data provided here are literature/general values for the named salt; consult CoA/SDS for the definitive identifiers of this specific item.

Synthetic Utility

As a bifunctional organic ammonium halide, diethanolammonium iodide offers multiple handles for synthesis and materials assembly.

• Functional group leverage (general):

  • Secondary ammonium center: participates in acid–base, ion-pairing, and salt metathesis chemistry; can serve as a phase-transferable cation in polar media.
  • Two primary alcohols: enable esterification, carbonate formation, etherification, or tosylation to generate leaving groups for further substitution (on the parent amine prior to salt formation).
  • Iodide counterion: excellent nucleophile in SN1/SN2 reactions (when liberated) and useful for halide exchange in inorganic/organometallic systems.

• Materials synthesis:

  • Construction of layered perovskites (e.g., (DEA)2PbI4) by direct combination with metal halides in polar solvents, forming highly oriented films via solution processing.
  • Post-synthetic surface passivation of halide perovskites through ion exchange at the surface, reducing trap densities.

• Ion metathesis:

  • Exchange I− for other anions (Cl−, Br−, BF4−, PF6−) using Ag+ or resin-based methods to prepare alternative diethanolammonium salts with tailored properties (solubility, thermal stability).

Note: Where covalent functionalization of the diethanolamine scaffold is needed, perform derivatization on the free base, then protonate and form the desired salt in a final step to avoid side reactions and maintain stoichiometric control.

Target Specificity

Not applicable. This product is a small-molecule inorganic–organic salt, not a biological targeting reagent or antibody. No antigen/epitope specificity, clone, isotype, or species reactivity applies.