Chemische Enzyklopädie / Pharmaceutical Intermediates / Catalyst and Auxiliary / Catalysts

Pentamethylcyclopentadienyliridium(III)-chlorid, 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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Namen und Bezeichner
SDB-Informationen
Computerchemische Daten
Realisierte Produktinformationen

1. Namen und Bezeichner

1.1 Produktname: Pentamethylcyclopentadienyliridium(III)-chlorid, Dimer

1.2 Synonyme: (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 Summenformel: Pentamethylcyclopentadienyliridium(III)-chlorid, Dimer

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 Kanonisch 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 Isomere 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. SDB-Informationen

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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3. Synthetischer Weg.

12354-84-6Total: 4 Synthetischer Weg.

124155-06-2

12354-84-6 49 Lieferanten

124155-05-1

1204730-60-8

12354-84-6 49 Lieferanten

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4. Vorläufer und Produkt

Vorläufer:

124155-06-2

1204730-60-8

1071750-86-1

1071750-85-0

5. Computerchemische Daten

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==