4-(iridiooxy)pent-3-en-2-one; cycloocta-1,5-diene

• ChemBase ID: 141144
• Molecular Formular: C13H19IrO2
• Molecular Mass: 399.50576
• Monoisotopic Mass: 400.10143085
• SMILES: C/C(=C\C(=O)C)/O[Ir].C1C=CCCC=CC1
• Canonical SMILES: C1CC=CCCC=C1.[Ir]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/C8H12.C5H8O2.Ir/c1-2-4-6-8-7-5-3-1;1-4(6)3-5(2)7;/h1-2,7-8H,3-6H2;3,6H,1-2H3;/q;;+1/p-1
• InChIKey: JHNBKYKCHXHKET-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(iridiooxy)pent-3-en-2-one; cycloocta-1,5-diene
• IUPAC Traditional name: 1,5-cyclooctadiene; 4-(iridiooxy)pent-3-en-2-one
• Synonyms: Ir(acac)(COD); (Acetylacetonato)(1,5-cyclooctadiene)iridium(I); 1,5-环辛二烯(乙酰丙酮)铱(I)

Database IDs

• CAS Number: 12154-84-6
• MDL Number: MFCD08273779
• PubChem SID: 162235379
• PubChem CID: 71310569

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

Physical Property

• Melting Point: 150-155 °C (dec.)

Safety Information

• RTECS: NO3615000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C13H19IrO2

DETAILS

Sigma Aldrich - 683086

Application
Precursor for Iridium complexes and catalysts
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis
Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
A product of Umicore.

Sigma Aldrich - 429155

Packaging
100, 500 mg in glass bottle
Application
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis