tetrakis((Z)-cyclooctene); bis(chloroiridium)

• ChemBase ID: 148033
• Molecular Formular: C32H56Cl2Ir2
• Molecular Mass: 896.12704
• Monoisotopic Mass: 896.30175915
• SMILES: C1CCCC=CCC1.C1CCCC=CCC1.C1CCCC=CCC1.C1CCCC=CCC1.Cl[Ir].Cl[Ir]
• Canonical SMILES: C1CCCC=CCC1.C1CCCC=CCC1.C1CCCC=CCC1.C1CCCC=CCC1.[Ir]Cl.[Ir]Cl
• 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-
• InChIKey: WBRREXQCZAFSKS-XFCUKONHSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: tetrakis((Z)-cyclooctene); bis(chloroiridium); bis(chloroiridium); tetrakis(cyclooctene)
• IUPAC Traditional name: bis(chloroiridium); tetrakis(cyclooctene)
• Synonyms: Di-μ-chlorotetrakis(cyclooctene)diiridium; Chlorobis(cyclooctene)iridium(I)dimer; Di-?-chlorobis(cyclooctene)iridium(I); Chlorobis(cyclooctene)iridium(I) dimer; 二-μ-氯四(环辛烯)二铱; 氯二(环辛烯)铱(I)二聚体

Database IDs

• CAS Number: 12246-51-4
• MDL Number: MFCD00213465
• PubChem SID: 24863496

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1946278
• LogD (pH = 7.4): 3.1946278
• Log P: 3.1946278
• Molar Refractivity: 37.9246 cm^3
• Polarizability: 14.547113 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 160-165 °C (dec.)(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; Ir nominally 42.9%
• Empirical Formula (Hill Notation): C32H56Cl2Ir2

DETAILS

Sigma Aldrich - 377155

Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Isomerization-hydroboration reactions with nido-carboranyldiphosphine as stabilizing ligand1
• Hydrogen peroxide oxidation of hydroxamic acids and their subsequent hetero Diels-Alder cycloaddition reactions2
• Immobilization of organic functional groups onto solid supports through vinylsilane coupling reactions3
• Alkylation reactions4
• Guerbet reaction5
• Allylic amination reactions in a DNA-diene-iridium(I) hybrid system6
• Asymmetric hydroamination reactions7