Chloro(1,5-cyclooctadiene)iridium(I) dimer structure

3D Mol Similar

Chloro(1,5-cyclooctadiene)iridium(I) dimer

: Iupac Name：(1Z,5Z)-cycloocta-1,5-diene; iridium; dichloride; CAS No.: 12112-67-3; Molecular Weight：671.7; Modify Date.: 2024-03-05 12:44; Introduction:
Chloro(1,5-cyclooctadiene)iridium(I) dimer, with the chemical formula C16H24Cl2Ir2 and CAS registry number 12112-67-3, is a compound known for its applications in catalysis and organometallic chemistry. This orange solid, also referred to as IrCl(cod)2, consists of two iridium atoms coordinated with two cyclooctadiene ligands and two chloride ligands. It is commonly used as a catalyst in various organic transformations, including hydrogenation, hydroamination, and C-H activation reactions. Chloro(1,5-cyclooctadiene)iridium(I) dimer exhibits high stability and reactivity, making it a valuable tool in synthetic chemistry. Its unique structure and properties make it a subject of interest in the field of transition metal chemistry.
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1. Names and Identifiers

: 1.1 Name; Chloro(1,5-cyclooctadiene)iridium(I) dimer; 1.2 Synonyms; (1Z,5Z)-1,5-Cyclooctadiene - chloroiridium (1:1) (1Z,5Z)-cycloocta-1,5-diene,iridium,dichloride 1,5-Cyclooctadiene, (1Z,5Z)-, iridium(1+) salt, hydrochloride (2:1:1) BIS(1,5-CYCLOOCTADIENE)DIIRIDIUM(I) DICHLORIDE CHLORO(1,5-CYCLOOCTADIENE)IRIDATE (I) DIMER Chloro-1,5-cyclooctadiene inidium (I) dimer Chloro-1,5-cyclooctadiene-iridium(I) dimer Chloroiridium - cycloocta-1,5-diene (1:1) DI-MU-CHLORO-BIS[(1,2,5,6-ETA)-1,5-CYCLOOCTADIENE]DIIRIDIUM DI-MU-CHLOROBIS[(ETA-CYCLOOCTA-1,5-DIENE)IRIDIUM (I)] EINECS 235-170-1 IRIDIUM CHLORO-1,5-CYCLOOCTADIENE IRIDIUM I CYCLOOCTADIENE CHLORIDE IRIDIUM(I) CHLORIDE 1,5-CYCLOOCTADIENE COMPLEX DIMER MFCD00012414; View all

1.3 CAS No.: 12112-67-3

1.4 CID: 6436381

1.5 EINECS(EC#): 235-170-7

1.6 Molecular Formula: C16H24Cl2Ir2-2 (isomer)

1.7 Inchi: InChI=1S/2C8H12.2ClH.2Ir/c2*1-2-4-6-8-7-5-3-1;;;;/h2*1-2,7-8H,3-6H2;2*1H;;/p-2/b2*2-1-,8-7-;;;;

1.8 InChIkey: SHZHQWGWORCBJK-MIXQCLKLSA-L

1.9 Canonical Smiles: C1CC=CCCC=C1.C1CC=CCCC=C1.[Cl-].[Cl-].[Ir].[Ir]

1.10 Isomers Smiles: C1/C=C\CC/C=C\C1.C1/C=C\CC/C=C\C1.[Cl-].[Cl-].[Ir].[Ir]

2. Properties

2.1 Melting point: 205℃ (dec.)

2.1 Boiling point: 153.5 °C at 760 mmHg

2.1 Flash Point: 31.7 °C

2.1 Precise Quality: 670.04902

2.1 PSA: 0.00000

2.1 logP: 6.72460

2.1 Appearance: red to orange Powder

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: red-orange solid Chloro(1,5-cyclooctadiene)iridium(I) dimer Preparation Products And Raw materials Raw materials

2.4 Color/Form: red to orange

2.5 Water Solubility: insoluble

2.6 StorageTemp: Keep in dark place,Inert atmosphere,2-8°C

3. Safety and Handling

3.1 Hazard Codes: Xi

3.1 Risk Statements: R36/37/38

3.1 Safety Statements: S26;S37/39

3.1 Hazard Declaration: H315; H319; H335

3.1 Caution Statement: P261; P305 + P351 + P338

3.1 WGK Germany: 3

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

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)	H302 Harmful if swallowed H312 Harmful in contact with skin H315 Causes skin irritation H319 Causes serious eye irritation H335 May cause respiratory irritation
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. 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	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P332+P313 If skin irritation occurs: Get medical advice/attention. 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.
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

Mass

6. Other Information

6.0 Reactions: 1. Precursor to catalysts for the asymmetric hydrogenation of tri- and tetrasubstituted olefins.
2. Precursor to catalyst for enantioselective reduction of imines.
3. Precursor to catalyst for allylic alkylation.
4. Precursor to catalyst for allylic amination and etherification.
5. Precursor to catalyst for the reaction of aroyl chlorides with internal alkynes to produce substituted naphthalenes and anthracenes.
6. Ir-catalyzed addition of acid chlorides to terminal alkynes.
7. Intramolecular hydroamination of unactivated alkenes with secondary alkyl- and arylamines.
8. Enantioselective [2+2] cycloaddition.
9. Silyl-directed, Ir-catalyzed ortho-borylation of arenes.
10. Ir-catalyzed cross-coupling of styrene derivatives with allylic carbonates.
11. Transfer hydrogenative C-C coupling

6.1 Chemical Properties: red-orange solid

6.2 Usage: Chloro(1,5-cyclooctadiene)iridium(I) dimer is widely used as a precursor to other iridium complexes, which finds application in homogeneous catalysis like carbonylation, hydrosilylation, hydrofomylation, asymmetric allylic substitutions, metathesis and chiral catalysis reactions. It is involved in the preparation of Crabtree's catalyst, which is used for hydrogenation and hydrogen-transfer reactions.

7. Computational chemical data

Molecular Weight: 671.7g/mol
Molecular Formula: C₁₆H₂₄Cl₂Ir₂-₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 670.04902
Monoisotopic Mass: 672.05135
Complexity: 72.6
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 2
Topological Polar Surface Area: 0
Heavy Atom Count: 20
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: 6
CACTVS Substructure Key Fingerprint: AAADceB4AAAGAAAAAAAACAAAAAAAAAAAAAAAAAAAAAAQIAAAAAAAGAAAAAAACACAAAAAAAAAAACAACBCAAAAAAAgAAAICAAAAAgAAAAAAQAAAAAAgAAIAAIAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

8. Question & Answer

What is Chloro(1,5-cyclooctadiene)iridium(I) dimer? Jul 27 2024
Chloro(1,5-cyclooctadiene)iridium(I) dimer, also known as IrCl(COD)2, is an orange-red crystalline or powder compound. Its molecular formula is C??H??Cl?Ir?, with a molecular weight of 671.71. This co..
What is the role of Chloro(1,5-cyclooctadiene)iridium(I) dimer as a homogeneous catalyst in synthesis? Apr 26 2023
Physical and chemical properties of 1,5-cyclooctadiene iridium chloride Chloro(1,5-cyclooctadiene)iridium(I) dimer, the English name is Chloro(1,5-cyclooctadiene)iridium (I) dimer, the chemical formul..

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Chloro(1,5-cyclooctadiene)iridium(I) dimer