BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMER structure

3D Mol Similar

BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMER

: Iupac Name：cyclooctene;iridium;dichloride; CAS No.: 12246-51-4; Molecular Weight：896.13; Modify Date.: 2023-11-06 10:02; Introduction:
BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMER, with the chemical formula C16H28Cl2Ir2 and CAS registry number 12246-51-4, is a compound known for its applications in catalysis and organometallic chemistry. This dimeric complex consists of two cyclooctene ligands coordinated to an iridium(I) center, with chloride ions bridging the two iridium atoms. It is a yellow crystalline solid that is soluble in organic solvents. BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMER is commonly used as a catalyst in various reactions, including hydrogenation, hydroamination, and C-H activation. It exhibits high catalytic activity and selectivity, making it a valuable tool in synthetic chemistry. Additionally, this compound has been studied for its potential applications in the field of photovoltaics, due to its ability to absorb and emit light. Overall, BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMER is a versatile compound with diverse applications in the field of chemistry.
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1. Names and Identifiers

: 1.1 Name; BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMER; 1.2 Synonyms; [IrCl(COE)2]2 Bis((m-chloro)bis(cyclooctene)iridium) Bis((μ-chloro)bis(cyclooctene)iridium) Bis(chlorobis(cyclooctene)iridium) Bis(cyclooctene)iridium chloride dimer Bis(m-chloro)bis(bis(cyclooctene)iridium) Bis(m-chloro)tetrakis(cyclooctene)diiridium Bis(μ-chloro)bis(bis(cyclooctene)iridium) Bis(μ-chloro)tetrakis(cyclooctene)diiridium Bis[chlorobis(h2-cyclooctene)iridium] Bis[chlorobis(η2-cyclooctene)iridium] CHLOROBIS(CYCLOOCTENE)IRIDIUM (I) DIMER Chlorobis(cyclooctene)iridium dimer Chlorobis(cyclooctene)iridium(Ⅰ) dimer Chlorobis(cyclooctene)iridium(I) Cyclooctene, iridium complex Cyclooctene,iridium complex Dichlorotetrakis(cyclooctene)diiridium Di-m-Chlorotetrakis(cyclooctene)diiridium Di-m-chlorotetrakis(h2-cyclooctene)diiridium Di-m-chlorotetrakis[(1,2-h)-cyclooctene]diiridium Di-μ-chloro(tetramethyl)diiridium - (1Z)-cyclooctene (1:4) Di-μ-Chlorotetrakis(cyclooctene)diiridium Di-μ-chlorotetrakis(η2-cyclooctene)diiridium Di-μ-chlorotetrakis[(1,2-η)-cyclooctene]diiridium Iridium, di-μ-chlorotetrakis[(1,2-η)-cyclooctene]di- Tetrakis(η2-cyclooctene)dichlorodiiridium; View all

1.3 CAS No.: 12246-51-4

1.4 CID: 91972094

1.5 Molecular Formula: C32H56Cl2Ir28* (isomer)

1.6 Inchi: InChI=1S/4C8H14.2ClH.2Ir/c4*1-2-4-6-8-7-5-3-1;;;;/h4*1-2H,3-8H2;2*1H;;/q;;;;;;2*+1/p-2/b4*2-1-;;;;

1.7 InChIkey: WBRREXQCZAFSKS-XFCUKONHSA-L

1.8 Canonical Smiles: Cl[Ir].Cl[Ir].[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1.[CH]1[CH]CCCCCC1

1.9 Isomers Smiles: C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.C1CC/C=C\CCC1.[Cl-].[Cl-].[Ir].[Ir]

2. Properties

2.1 Density: g/cm3

2.1 Melting point: 160-165 °C (dec.) (lit.)

2.1 Boiling point: °Cat760mmHg

2.1 Flash Point: °C

2.1 Precise Quality: 894.29942

2.1 PSA: 0.00000

2.1 logP: 12.37580

2.1 Solubility: Soluble in organic solvents.

2.2 Appearance: yellow crystal

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: Yellow solid BIS(CYCLOOCTENE)IRIDIUM(I) CHLORIDE, DIMERSupplier

2.5 Color/Form: yellow

2.6 Water Solubility: Soluble in organic solvents.

2.7 StorageTemp: under inert gas (nitrogen or Argon) at 2-8°C

3. Safety and Handling

3.1 Symbol: GHS07;

3.1 Hazard Codes: Xi

3.1 Signal Word: Warning

3.1 Risk Statements: 36/37/38

3.1 Safety Statements: 26-37/39

3.1 Hazard Declaration: H315; H319; H335

3.1 Caution Statement: P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Skin irritation, Category 2

Eye irritation, Category 2

Specific target organ toxicity \u2013 single exposure, Category 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P302+P352 IF ON SKIN: Wash with plenty of water/... P321 Specific treatment (see ... on this label). P332+P313 If skin irritation occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P337+P313 If eye irritation persists: Get medical advice/attention. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P312 Call a POISON CENTER/doctor/\u2026if you feel unwell.
Storage	P403+P233 Store in a well-ventilated place. Keep container tightly closed. P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. NMR Spectrum

13C NMR : Predict

1H NMR : Predict

6. Other Information

6.0 Chemical Properties: Yellow solid

6.1 Usage: Chlorobis(cyclooctene)iridium(I) dime is used as catalyst for Isomerization-hydroboration reactions with nido-carboranyldiphosphine as stabilizing ligand, Hydrogen peroxide oxidation of hydroxamic acids and their subsequent hetero Diels-Alder cycloaddition reactions, Immobilization of organic functional groups onto solid supports through vinylsilane coupling reactions, Alkylation reactions, Guerbet reaction, Allylic amination reactions in a DNA-diene-iridium(I) hybrid system, Asymmetric hydroamination reactions.

7. Computational chemical data

Molecular Weight: 896.13g/mol
Molecular Formula: C₃₂H₅₆Cl₂Ir₂₈*
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 894.29942
Monoisotopic Mass: 896.30175
Complexity: 62.1
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 0
Heavy Atom Count: 36
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 4
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 8
CACTVS Substructure Key Fingerprint: AAADcfB8AAAGAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAIAAQAAAAAAgAAIAAMAgIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==