4-(iridiooxy)pent-3-en-2-one; bis(methanidylidyneoxidanium)

• ChemBase ID: 150511
• Molecular Formular: C7H7IrO4
• Molecular Mass: 347.34508
• Monoisotopic Mass: 347.9973597
• SMILES: C/C(=C\C(=O)C)/O[Ir].[C-]#[O+].[C-]#[O+]
• Canonical SMILES: [Ir]O/C(=C/C(=O)C)/C.[O+]#[C-].[O+]#[C-]
• InChI: InChI=1S/C5H8O2.2CO.Ir/c1-4(6)3-5(2)7;2*1-2;/h3,6H,1-2H3;;;/q;;;+1/p-1
• InChIKey: DFIAYCFHPDOZLK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(iridiooxy)pent-3-en-2-one; bis(methanidylidyneoxidanium)
• IUPAC Traditional name: 4-(iridiooxy)pent-3-en-2-one; bis(carbon monoxide)
• Synonyms: Dicarbonyl(2,4-pentanedionato)iridium; (Acetylacetonato)dicarbonyliridium(I); 二羰基乙酰丙酮铱(I)

Database IDs

• CAS Number: 14023-80-4
• MDL Number: MFCD00049135
• PubChem SID: 162244672; 24866841
• PubChem CID: 71311471

CALCULATED PROPERTIES

• Acid pKa: 19.455778
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3523
• LogD (pH = 7.4): 0.3523
• Log P: 0.3523
• Molar Refractivity: 27.4249 cm^3
• Polarizability: 17.407106 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 63-20/21/22-36/37/38
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H361
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: Ir(acac)(CO2)

DETAILS

Sigma Aldrich - 429147

Packaging
250 mg in glass bottle
Application
Catalyst for isomerization and anti-Markovnikov arylation of olefins1Reactant for:
• Oxidative addition of perfluoroalkyl iodides2
• Synthesis of iridium heterocycles3
• Scaffolding of iridium complexes4
• Metal carbonyl cluster synthesis5
• Mixed-bridged bimetallic d8 complex synthesis6