Iridium(3+);trichloride;hydrate - ≥98% , CAS No.1542203-90-6

CAS: 1542203-90-6 Cat. No.: I935355 Formula: Cl₃H₂IrO Peso molecolare: 316.590

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifiche e purezza

≥98%

Condizioni di conservazione di stoccaggio

Room temperature

Purezza

≥98%

Nomi e identificatori

• Sorrisi canonici: O.[Cl-].[Cl-].[Cl-].[Ir+3]
• IUPAC Name: iridium(3+);trichloride;hydrate
• InChIKey: MJRFDVWKTFJAPF-UHFFFAOYSA-K
• INCHI: 1S/3ClH.Ir.H2O/h3*1H;;1H2/q;;;+3;/p-3
• Peso molecolare: 316.590

Taxonomic Classification

Taxonomy Tree

• Kingdom Inorganic compounds
  • Superclass Mixed metal/non-metal compounds
    • Classe Transition metal salts
      • Subclass Transition metal chlorides

• Kingdom: Inorganic compounds
• Superclass: Mixed metal/non-metal compounds
• Classe: Transition metal salts
• Subclass: Transition metal chlorides
• Intermediate Tree Nodes: Not available
• Direct Parent: Transition metal chlorides
• Alternative Parents: Inorganic chloride salts
• Molecular Framework: Not available
• Substituents: Transition metal chloride - Inorganic chloride salt - Inorganic salt
• Descrizione: This compound belongs to the class of inorganic compounds known as transition metal chlorides. These are inorganic compounds in which the largest halogen atom is Chlorine, and the heaviest metal atom is a transition metal.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Proprietà chimiche e fisiche

• Peso molecolare: 316.590 g/mol
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 315.88 Da
• Monoisotopic Mass: 315.88 Da
• Topological Polar Surface Area: 1.000 Ų
• Heavy Atom Count: 5
• Formal Charge: 0
• Complexity: 0.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 5

XLogP3

Application Protocols

No catalog-validated bioassay protocols (e.g., WB, IHC, IF, FC) are applicable to this inorganic salt. For chemical synthesis uses, consult the Reaction Conditions and Synthetic Utility sections for literature-style guidance.

General preparation tip (literature): Dissolve the material in concentrated HCl to prepare a defined chloroiridate stock, filter if necessary to remove insolubles, and standardize concentration by iridium assay prior to use in complexation or reduction steps.

Biological Roles

This product is an inorganic iridium(III) salt intended for laboratory research. It has no established physiological role.

• Literature perspective:

  • Iridium is not a known essential element for biological systems. Ir(III) complexes can interact with biomolecules (proteins, nucleic acids) through coordination, but such interactions are studied primarily for coordination chemistry and analytical labeling, not as native biochemical functions.
  • Certain Ir complexes display photophysical properties (phosphorescence) exploited in bioimaging research and oxygen sensing; these typically arise from well-defined organometallic complexes derived from IrCl3·xH2O rather than the hydrate itself.
  • In environmental/biological matrices, heavy-metal chlorides can pose toxicity concerns; uptake and speciation depend on ligand environment, chloride activity, and redox conditions.

• Practical note:

  • If using iridium salts in biological experiments (e.g., as ICP-MS standards or for metalloprotein binding studies), prepare solutions in controlled chloride media to define speciation and minimize hydrolysis. Avoid introducing undefined iridium species into living systems. This product is for research use only.

Buffer Applications

Iridium(III) chloride hydrate is not a buffering agent and is not typically used to prepare biological buffers.

• Practical guidance:
  • If iridium content is needed in a buffered system (e.g., for analytical spiking), prepare a concentrated stock in HCl to maintain chloro-complex speciation, then dilute into the working buffer while keeping final chloride and acidity compatible with the experimental system.
  • Be aware that many buffers (phosphate, Tris, carbonate) and chelators (EDTA) will complex or precipitate metal ions, altering free iridium concentration and speciation.

For standard pH buffer preparation, refer to dedicated buffering agents (phosphate, acetate, Tris, HEPES, etc.).

Green Alternatives

While iridium chemistry is valued for performance, it relies on a scarce, high-impact precious metal. Consider these greener strategies (literature):

• Metal choice and catalyst economy:

  • Explore base-metal alternatives (Fe, Co, Ni, Mn) for hydrogenation, C–H activation, or photocatalysis where feasible; acknowledge performance tradeoffs and different mechanisms.
  • Apply catalyst loading minimization, immobilization, or recycling (e.g., phase-separable ionic media, solid supports) to reduce Ir usage.

• Precursor and solvent selection:

  • Use chloride-acidic aqueous media instead of organic solvents for initial complexation when compatible, reducing VOCs.
  • Prefer ethanol/water or 2-MeTHF for ligand substitution steps over high-toxicity polar aprotics when reaction scope allows.

• Energy efficiency and waste:

  • Employ microwave or flow synthesis for Ir complex assembly to shorten times and lower energy input.
  • Implement mass balance tracking for Ir to enable recovery from mother liquors and rinses.

• Comparison snapshot (literature):

  • IrCl3·xH2O route: robust, widely documented; relies on scarce Ir and chloride acid waste.
  • Base-metal catalysts: better sustainability profile; may require more forcing conditions and give narrower substrate scope.
  • Aqueous HCl processing: greener solvent profile; demands corrosion-resistant equipment and careful waste neutralization.

Tradeoffs should be evaluated using LCA-informed criteria while maintaining target selectivity and productivity.

Pharmaceutical Uses

No pharmacopeial/excipient role is specified for this item.

• Item-specific note: Grade/purity and compliance status are not provided; this product is supplied for research use only.

• Literature context (manufacturing research):

  • Iridium salts can serve as catalysts or catalyst precursors in process-development studies (e.g., hydrogenation, borylation) but are generally not carried forward into final drug products. Any use in a GMP context would require qualification of elemental impurities and stringent clearance studies.
  • Due to elemental impurity limits (ICH Q3D), processes employing iridium catalysts require validated removal to meet permissible daily exposure limits; these considerations are beyond the scope of this catalog listing and depend on specific processes.

This product is not intended for human or veterinary use, diagnosis, or therapeutics.

Physical Properties

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

• Literature/general properties for Iridium(III) chloride hydrates (for context):

  • Appearance (literature): dark brown to reddish-brown crystalline solid or powder.
  • Solubility:
    • Water: typically sparingly soluble to moderately soluble depending on hydrate and aging; dissolution is enhanced in concentrated HCl or aqua regia (formation of chloroiridate complexes).
    • Polar organics: limited solubility in alcohols; can be suspended or partially dissolved in high-donor solvents (e.g., dimethyl sulfoxide, N-methyl-2-pyrrolidone) with ligand exchange over time.
  • pH behavior: In chloride-rich acidic solutions, equilibria favor [IrCl6]3− and related complexes; hydrolysis increases as chloride activity decreases, forming aquo/hydroxo species.
  • Thermal behavior: Hydrates dehydrate on heating; prolonged heating can lead to oxidation-state changes and formation of oxides under air (literature).
  • Hygroscopicity: Many hydrates maintain lattice water but are not strongly deliquescent; they can slowly change hydration state under very dry or very humid conditions (literature).

Notes: Exact hydrate number, density, melting/boiling points, and precise solubility for this catalog item are not provided and should be confirmed by the CoA/SDS for the supplied lot.

Quality and Grades

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

• General guidance for iridium(III) chloride hydrates:

  • “Catalyst grade” materials emphasize low levels of catalytically poisoning impurities (e.g., sulfur, phosphorus, certain metals). “Trace metal basis” indicates tight control of total metal impurities, benefiting homogeneous catalysis and nanoparticle synthesis.
  • Hydration state (x in IrCl3·xH2O) can vary by supplier/lot and affects apparent assay by mass. Reactions are better referenced to iridium content (wt% Ir) or chloride/iridium ratio, both typically reported on CoA.
  • Low-insoluble content is important for reproducible catalyst precursor dissolution; aging may increase insolubles via partial hydrolysis—fresh lots or re-dissolution in chloride acid often restore clarity.

• Stabilizers/additives: None are usually added; if present, they should be listed on the CoA. For high-precision work (OLED precursors, medicinal ligand synthesis), pre-dry or standardize the hydrate if procedures require a defined stoichiometry.

• Recommended verification for critical applications:

  • Confirm Ir assay, chloride content, loss on drying (LOD) for hydration, and trace metals by ICP-MS as relevant to your process.

Reaction and Applications

Iridium(III) chloride hydrates are versatile precursors to homogeneous and heterogeneous iridium catalysts and to photophysical materials precursors (literature).

• Catalyst precursor formation:

  • [Cp*IrCl2]2 dimer preparation from IrCl3·xH2O and pentamethylcyclopentadiene under reflux in 2-methoxyethanol or similar solvents; this dimer underpins many C–H activation catalysts.
  • H2IrCl6/Na3IrCl6 generation in chloride acid media as isolable intermediates for ligand substitution to N^N, C^N, P^P complexes.

• Ligand substitution/assembly:

  • Stepwise substitution with 2-phenylpyridine (ppy), diimines (bpy, phen), phosphines, and cyclometalating ligands to build Ir(III) complexes used in photocatalysis/OLED research (e.g., fac-Ir(C^N)3 families) via chloride starting materials.

• Nanomaterial synthesis:

  • Colloidal Ir nanoparticles by chemical reduction (e.g., H2, NaBH4, alcohol reduction) in the presence of stabilizers (PVP, citrate), used for hydrogenation and electrocatalysis (HER/OER) studies.

• Organic transformations (via derived Ir species):

  • Transfer hydrogenation, asymmetric hydrogenation (after formation of Ir–NHC/phosphine complexes), C–H borylation (Ir–bpy/B2pin2 systems, often from IrCl3-derived precursors), water oxidation catalysis with Cp*Ir complexes.

• Practical tips:

  • Standardize iridium content when the hydrate number is unknown.
  • Use chloride-rich acidic solutions to ensure homogeneous starting stocks for reproducible complexation.
  • Inert atmosphere is recommended during reductions and ligand substitutions to control oxidation state.

Reaction Conditions

Representative literature conditions involving IrCl3·xH2O (guidance, not item-specific specifications):

• Formation of [Cp*IrCl2]2:

  • React IrCl3·xH2O with pentamethylcyclopentadiene (Cp*H) in 2-methoxyethanol under reflux (ca. 120–130 °C) for 6–16 h; isolate the chloro-bridged dimer after workup. Bases (e.g., Na2CO3) are sometimes included to assist deprotonation.

• Generation of chloroiridate solutions:

  • Dissolve solid in concentrated HCl (≥3 M) or aqua regia with mild heating; evaporate and redissolve in HCl to obtain well-defined [IrCl6]3− solutions. Typical concentrations: 1–100 mM Ir.

• Ligand substitution to Ir(C^N) complexes:

  • Combine IrCl3·xH2O with excess C^N ligand (e.g., 2-phenylpyridine) in ethoxyethanol/EtOH or glacial acetic acid, heat reflux 12–48 h, giving chloro-bridged intermediates that cyclometalate en route to tris(cyclometalated) products upon further processing.

• Nanoparticle synthesis (colloidal):

  • Reduce IrCl3-derived solutions with NaBH4 or H2 in water/alcohol containing PVP/citrate at 0–80 °C; particle size tuned by reductant strength, temperature, and stabilizer concentration.

• Notes:

  • Maintain chloride activity to suppress hydrolysis during high-temperature steps.
  • Employ inert atmosphere when targeting low-valent species.
  • Expected yields vary with ligand and protocol; consult primary literature for specific systems.

Safety and Handling

• Regulatory/GHS for this item: Not specified in Product Data. Always consult the product SDS for authoritative hazards, classifications, and exposure limits.

• General safety profile (literature, inorganic iridium(III) chlorides):

  • May cause skin/eye irritation; harmful if swallowed or inhaled. Heavy-metal salts may present aquatic toxicity. Dust may be irritating to the respiratory tract.
  • Not known as a strong oxidizer; however, reacts with strong reducing agents and complexing agents.

• Personal protective equipment (good laboratory practice):

  • Gloves, lab coat, safety glasses/goggles. Use a fume hood to avoid inhalation of dust/fumes, especially when dissolving in acids.

• Handling considerations:

  • Avoid generating dust and contact with skin/eyes.
  • Use acid-resistant containers when preparing chloride-acidic solutions (HCl, aqua regia).
  • Prevent release to the environment; collect waste as heavy-metal hazardous waste.

• Incompatibilities (literature):

  • Strong reducing agents; cyanides; finely divided active metals; strong bases (can induce hydrolysis/precipitation). Avoid contact with ammoniacal media unless complex formation is intended.

• First-aid overview (non-exhaustive; defer to SDS):

  • Eye/skin contact: Rinse cautiously with water for several minutes. Remove contaminated clothing.
  • Inhalation: Move to fresh air; seek medical attention if symptoms persist.
  • Ingestion: Rinse mouth; do not induce vomiting; seek medical advice.

Solvent Selection

Iridium(III) chloride hydrates are inorganic salts with coordination chemistry-driven solubility.

• Practical solvent system choices (literature):

  • Concentrated HCl (3–12 M): Promotes formation of chloroiridate species (e.g., [IrCl6]3−), providing clear, stable solutions for subsequent ligand exchange or reduction.
  • Aqua regia: Dissolves aged/insoluble material; typically followed by evaporation and reconstitution in HCl to give defined chloride complexes.
  • Water: Variable, often slow dissolution; mild warming and chloride addition can help. Risk of hydrolysis/colloid formation at low [Cl−].
  • Alcohols (EtOH, i-PrOH): Limited direct solubility; useful as mixed solvents with HCl or for reflux ligand substitution when paired with donor ligands.
  • High-donor polar aprotics (DMSO, DMF, NMP): Facilitate ligand exchange and suspension processing; monitor for coordination changes.

• When to choose alternatives:

  • For air/moisture-sensitive organometallic assembly, prepare a chloride-acidic aqueous stock, then transfer Ir as a defined complex into dry organics via ion exchange or solvent switch under reduced pressure.

• Comparison (literature context):

  • HCl(aq): highest stability of chloro complexes; safest starting point.
  • Water alone: greenest but least reliable for clarity/consistency.
  • DMSO/DMF: strong coordinating power but may compete with intended ligands; harder to remove completely.

Storage and Reconstitution

• Storage conditions (item-specific): Room temperature (from Product Data). Keep tightly closed in a dry, well-ventilated place. Protect from excessive humidity to avoid changes in hydration state.

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

• Reconstitution/preparation (literature guidance):

  • For clear stock solutions, dissolve in concentrated HCl (e.g., 3–12 M) with gentle warming to form stable chloroiridate complexes. Alternatively, dissolve in aqua regia, then evaporate and reconstitute in HCl.
  • If water-only dissolution is desired, expect slower kinetics and possible turbidity; adding chloride (NaCl/HCl) and mild heat often improves clarity.
  • Filter through a chemically compatible membrane (PTFE) to remove insolubles before precise work.

• Stability notes (literature):

  • Aqueous solutions are most stable in chloride-rich acidic media. In low-chloride neutral/basic solutions, gradual hydrolysis and precipitation can occur.
  • Avoid contact with reactive metals and strong reducing agents unless performing intentional reductions.

• Freeze–thaw: Not typically required; if storing solutions, keep in acid-cleaned glass or PTFE at ambient to cool temperatures. Label solutions with acid molarity and Ir concentration.

Structure and Identity

Iridium(3+);trichloride;hydrate is an inorganic coordination salt of iridium in the +3 oxidation state coordinated by chloride ligands, isolated as a hydrate.

• Item-specific identifiers (from Product Data):

  • CAS: 1542203-90-6
  • CID: 21902225
  • InChIKey: 220899
  • 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.

• Literature description (general):

  • Commonly represented as IrCl3·xH2O (x varies), featuring an Ir(III) center octahedrally coordinated in the solid by chloride and aquo/oxo bridges across polymeric layers; in solution, chloride-rich media yield chloro-complexes such as [IrCl6]3−/[IrCl5(H2O)]2− depending on conditions.
  • Functional groups/ions: Iridium(III) center, chloride ligands, coordinated water (hydrate). No defined stereogenic centers; extended inorganic lattice in the hydrate.

• 2D structural depiction in words (literature):

  • A central Ir(III) atom bound to three chloride ligands; additional coordination sites are occupied by water or bridging oxy/chloro ligands in the hydrate lattice, giving an overall neutral salt that forms polynuclear networks in the solid state.

Synthetic Utility

As a versatile Ir(III) precursor, IrCl3·hydrate underpins a broad range of organometallic assemblies and catalytic systems (literature):

• Entry to cyclopentadienyl complexes:

  • Synthesis of [Cp*IrCl2]2 and related Cp/Cp* dimers, foundational to redox-active and water-oxidation catalysts, transfer hydrogenation, and C–H activation chemistry.

• Route to cyclometalated Ir(III) luminophores:

  • Stepwise ligand exchange with C^N ligands (e.g., 2-phenylpyridine, benzo[h]quinoline) en route to fac-Ir(C^N)3 or mixed-ligand complexes used in photoredox catalysis and OLED emitter research.

• Halide platform for N-/P-donor complexes:

  • Assembly of bipyridine/phenanthroline and phosphine/NHC complexes after chloride activation/abstraction (Ag+, Tl+, or halide scavengers), generating labile sites for substrate binding in hydrogenation and isomerization catalysis.

• Heterogeneous catalyst preparation:

  • Impregnation on carbon, oxides, or nitrides followed by reduction to give supported Ir catalysts for hydrogenation, dehydrogenation, and electrocatalytic applications (HER/OER).

• Practical synthetic notes:

  • Control chloride activity to manage ligand substitution kinetics and product distribution.
  • Define iridium assay to ensure stoichiometric accuracy when hydrate number is unspecified.
  • Use inert conditions during reductions and during assembly of air-sensitive complexes.

Target Specificity

Not applicable. This product is an inorganic salt, not a biological targeting reagent or antibody. No antigen/epitope, species reactivity, clone, or isotype information applies.