4-({bis[(4-oxopent-2-en-2-yl)oxy]iridio}oxy)pent-3-en-2-one

• ChemBase ID: 146325
• Molecular Formular: C15H21IrO6
• Molecular Mass: 489.54064
• Monoisotopic Mass: 490.09673939
• SMILES: C/C(=C/C(=O)C)/O[Ir](O/C(=C\C(=O)C)/C)O/C(=C/C(=O)C)/C
• Canonical SMILES: C/C(=C/C(=O)C)/O[Ir](O/C(=C/C(=O)C)/C)O/C(=C\C(=O)C)/C
• InChI: InChI=1S/3C5H8O2.Ir/c3*1-4(6)3-5(2)7;/h3*3,6H,1-2H3;/q;;;+3/p-3
• InChIKey: HLYTZTFNIRBLNA-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]iridio}oxy)pent-3-en-2-one
• IUPAC Traditional name: 4-({bis[(4-oxopent-2-en-2-yl)oxy]iridio}oxy)pent-3-en-2-one
• Synonyms: Ir(acac)3; Iridium(III) acetylacetonate; 乙酰丙酮铱(III)

Database IDs

• CAS Number: 15635-87-7
• EC Number: 239-711-8
• MDL Number: MFCD00015353
• PubChem SID: 162240523; 24860124
• PubChem CID: 71311211

CALCULATED PROPERTIES

• Acid pKa: 18.943684
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 1.0569
• LogD (pH = 7.4): 1.0569
• Log P: 1.0569
• Molar Refractivity: 82.2747 cm^3
• Polarizability: 37.34053 Å^3
• Polar Surface Area: 78.9 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: 269-271 °C(lit.)

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38-40
• Safety Statements: 26-36/37/39-37/39-45
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%
• Linear Formula: [CH3COCH=C(O-)CH3]3Ir

DETAILS

Sigma Aldrich - 333352

Packaging
2.5 g in glass bottle
500 mg in glass bottle