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(Pentamethylcyclopentadienyl)iridium(III) chloride dimer

CAS：12354-84-6
MW:796.694
MF：C20H30Cl4Ir2

(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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Names and ldentifier
Properties
Use and Manufacturing
Safety and Handling
Msds
Other Information
Computational chemical data
Realated Product Infomation

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;

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1.3 CAS No.: 12354-84-6

1.4 CID: 53384311

1.5 Molecular Formula: C20H30Cl4Ir2

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 InChkey: 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 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. Use and Manufacturing

3.1 Description

(Pentamethylcyclopentadienyl)iridium(III) chloride dimer, with the chemical formula C15H25Cl2Ir, has the CAS number 12354-84-6. It appears as a dark red solid with no distinct odor. The basic structure of this compound consists of a pentamethylcyclopentadienyl ligand attached to an iridium atom, which is further coordinated with two chloride ions. (Pentamethylcyclopentadienyl)iridium(III) chloride dimer is sparingly soluble in water. Safety information regarding this compound is not readily available.

Applicable Fields

Catalysis: (Pentamethylcyclopentadienyl)iridium(III) chloride dimer is commonly used as a catalyst in various chemical reactions. Its purpose in this field involves its ability to facilitate and accelerate the desired chemical transformations. The mechanism of action in catalysis involves the coordination of the iridium center with the reactants, leading to the formation of reactive intermediates and promoting the desired reactions.

Storage

Conditions: Store in a cool and dry place.

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4. Safety and Handling

4.1 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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5. 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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6. Synthesis Route

12354-84-6Total: 4 Synthesis Route

124155-06-2

12354-84-6 49 Suppliers

124155-05-1

1204730-60-8

12354-84-6 49 Suppliers

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7. Precursor and Product

precursor:

124155-06-2

1204730-60-8

1071750-86-1

1071750-85-0

8. Computed Properties

Molecular Weight：796.694g/mol
Molecular Formula：C₂₀H₃₀Cl₄Ir₂
Compound Is Canonicalized：True
XLogP3-AA：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==

9.Other Information

Chemical Properties: orange fine crystalline powder

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.

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.

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