iridium(1+) ion bis(methanidylidyneoxidanium) (2Z)-4-oxopent-2-en-2-olate

• ChemBase ID: 303369
• Molecular Formular: C7H7IrO4
• Molecular Mass: 347.34508
• Monoisotopic Mass: 347.9973597
• SMILES: C/C(=C/C(=O)C)/[O-].[C-]#[O+].[C-]#[O+].[Ir+]
• Canonical SMILES: [O-]/C(=C\C(=O)C)/C.[O+]#[C-].[O+]#[C-].[Ir+]
• InChI: InChI=1S/C5H8O2.2CO.Ir/c1-4(6)3-5(2)7;2*1-2;/h3,6H,1-2H3;;;/q;;;+1/p-1/b4-3-
• InChIKey: DFIAYCFHPDOZLK-FGSKAQBVSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: iridium(1+) ion bis(methanidylidyneoxidanium) (2Z)-4-oxopent-2-en-2-olate
• IUPAC Traditional name: iridium(1+) ion bis(carbon monoxide) (2Z)-4-oxopent-2-en-2-olate
• Synonyms: (Acetylacetonato)dicarbonyliridium(I); Dicarbonyl(2,4-pentanedionato)iridium(I); 二羰基乙酰丙酮铱(I)

Database IDs

• CAS Number: 14023-80-4
• MDL Number: MFCD00049135

CALCULATED PROPERTIES

• Acid pKa: 9.890059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.34448203
• LogD (pH = 7.4): 0.34309724
• Log P: 0.3444997
• Molar Refractivity: 39.1896 cm^3
• Polarizability: 10.113493 Å^3
• Polar Surface Area: 40.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: UN3466
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 25-36/37/38
• Safety Statements: 20-26-36/37-45-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A