(Pentamethylcyclopentadienyl)iridium(III) chloride dimer structure

3D Mol Similar

(Pentamethylcyclopentadienyl)iridium(III) chloride dimer

: Iupac Name：iridium(3+);1,2,3,4,5-pentamethylcyclopenta-1,3-diene;tetrachloride; CAS No.: 12354-84-6; Molecular Weight：796.694; Modify Date.: 2024-02-16 16:14; Introduction:
(Pentamethylcyclopentadienyl)iridium(III) chloride dimer, with the chemical formula C15H30Cl2Ir and CAS registry number 12354-84-6, is a compound known for its applications in catalysis and organometallic chemistry. This dark purple solid, also referred to as (Cp*)IrCl2, is characterized by its pentamethylcyclopentadienyl ligands and iridium(III) center. It is commonly used as a catalyst in various organic transformations, including C-H activation, hydrogenation, and cross-coupling reactions. The (Pentamethylcyclopentadienyl)iridium(III) chloride dimer has been extensively studied for its reactivity and its role in promoting selective and efficient chemical reactions. Its unique structural and electronic properties make it a valuable tool in synthetic chemistry and materials science.
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1. Names and Identifiers

: 1.1 Name; (Pentamethylcyclopentadienyl)iridium(III) chloride dimer; 1.2 Synonyms; (1,2,3,4,5-Pentamethyl-2,4-cyclopentadien-1-yl)iridium(2+) chloride (1:2) (PentaMethylcyclopentadienyl)iridiuM(III) Dichloride DiMer Dichloro(pentamethylcyclopentadienyl)iridium(III) Dichloro(pentamethylcyclopentadienyl)iridium(III) dimer Dichloro(pentaMethylcyclopentadienyl)iridiuM(III)diMMer Dichloropentamethylcyclopentadienyliridiumdimer Iridium(2+), (1,2,3,4,5-pentamethyl-2,4-cyclopentadien-1-yl)-, chloride (1:2) Iridium(3+) chloride 1,2,3,4,5-pentamethyl-2,4-cyclopentadienide (1:2:1) MFCD00075435 pentamethylcycloopentadienyliridium(III) chloride dimer Pentamethylcyclopentadienyl)iridium(III) chloride dimer PentaMethylcyclopentadienyl)iridiuM(III) chloride diMer,(Cp*IrCl2)2 Pentamethylcyclopentadienyliridium(Ⅲ) chloride dimer pentamethylcyclopentadienyliridium(iii) chloride Pentamethylcyclopentadienyliridium(III) chloride,dimer; View all

1.3 CAS No.: 12354-84-6

1.4 CID: 53384311

1.5 Molecular Formula: C20H30Cl4Ir2 (isomer)

1.6 Inchi: InChI=1S/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q2*-1;;;;;2*+3/p-4

1.7 InChIkey: MMAGMBCAIFVRGJ-UHFFFAOYSA-J

1.8 Canonical Smiles: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3]

1.9 Isomers Smiles: C[C-]1C(=C(C(=C1C)C)C)C.C[C-]1C(=C(C(=C1C)C)C)C.[Cl-].[Cl-].[Cl-].[Cl-].[Ir+3].[Ir+3]

2. Properties

2.1 Melting point: 245 °C (decomp) @ Solvent: Chloroform, Hexane

2.1 Precise Quality: 796.03600

2.1 PSA: 0.00000

2.1 logP: 8.70200

2.1 Appearance: orange crystal

2.2 Storage: Ambient temperatures.

2.3 Chemical Properties: orange fine crystalline powder (Pentamethylcyclopentadienyl)iridium(III) chloride dimerSupplier

2.4 Color/Form: orange

2.5 StorageTemp: Inert atmosphere,Room Temperature

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 RIDADR: NONH for all modes of transport

3.1 WGK Germany: 3

3.1 Specification

The (Pentamethylcyclopentadienyl)iridium(III) chloride dimer, with cas registry number 12354-84-6, belongs to the following product categories: (1)Catalysts for Organic Synthesis; (2)Classes of Metal Compounds; (3)Homogeneous Catalysts; (4)Ir (Iridium) Compounds; (5)Metal Complexes; (6)Synthetic Organic Chemistry; (7)Transition Metal Compounds; (8)Catalysis and Inorganic Chemistry; (9)Chemical Synthesis; (10)Iridium. It has the systematic name of dichloro-(1,2,3,4,5-pentamethylcyclopenta-2,4-dien-1-yl)iridium.

When you are using this chemical, please be cautious about it as the following:
The (Pentamethylcyclopentadienyl)iridium(III) chloride dimer irritates to eyes, respiratory system and skin. When use it, wear suitable protective clothing, gloves and eye/face protection. If contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: CC1=C(C(C(=C1C)C)(C)[Ir](Cl)Cl)C.CC1=C(C(C(=C1C)C)(C)[Ir](Cl)Cl)C
(2)InChI: InChI=1/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q;;;;;;2*+2/p-4/r2C10H15Cl2Ir/c2*1-6-7(2)9(4)10(5,8(6)3)13(11)12/h2*1-5H3
(3)InChIKey: JDOHSXHCQARCAW-DEIAQIMOAG
(4)Std. InChI: InChI=1S/2C10H15.4ClH.2Ir/c2*1-6-7(2)9(4)10(5)8(6)3;;;;;;/h2*1-5H3;4*1H;;/q;;;;;;2*+2/p-4
(5)Std. InChIKey: JDOHSXHCQARCAW-UHFFFAOYSA-J

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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 – 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/…if 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. Synthesis Route

12354-84-6Total: 4 Synthesis Route

124155-06-2

12354-84-6 49 Suppliers

124155-05-1

Literatures:
Kraemer, Roland; Polborn, Kurt; Wanjek, Herbert; Zahn, Ingo; Beck, Wolfgang Chemische Berichte, 1990 , vol. 123, # 4 p. 767 - 778
Yield: null

1204730-60-8

12354-84-6 49 Suppliers

Literatures:
Dalton Transactions, , # 46 p. 10296 - 10304
Yield: null

1071750-86-1

12354-84-6 49 Suppliers

Literatures:
Inorganic Chemistry, , vol. 47, # 20 p. 9592 - 9605
Yield: null

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6. Precursor and Product

precursor:

124155-06-2

1204730-60-8

1071750-86-1

1071750-85-0

7. Other Information

7.0 Chemical Properties: orange fine crystalline powder

7.1 Usage: Dichloro(pentamethylcyclopentadienyl)iridium(III) dimer is used as a precursor to catalysts for the asymmetric transfer hydrogenation of ketones. It is a catalyst for greener amine synthesis.

7.2 General Description: We are committed to bringing you Greener Alternative Products, which adhere to one or more of The 12 Principles of Greener Chemistry. This product has been enhanced for catalytic efficiency. Click here for more information.

8. Computational chemical data

Molecular Weight: 796.694g/mol
Molecular Formula: C₂₀H₃₀Cl₄Ir₂
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 796.03073
Monoisotopic Mass: 796.03601
Complexity: 108
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 0
Hydrogen Bond Acceptor Count: 6
Topological Polar Surface Area: 0
Heavy Atom Count: 26
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 8
CACTVS Substructure Key Fingerprint: AAADceB4AAAHAAAAAAAACAAAAAAAAYMAAAAAAAAAAAAAAAABQAAAGAAAAAAADACAGAACAIAAAACAAgBAAAACAAAgAAAAiAAAAIgIICKAEBCAIAAggAAIiAcAgAAOgAAAAAAAAAAAAAAAAAAAAQAACAAAAA==

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(Pentamethylcyclopentadienyl)iridium(III) chloride dimer