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

• ChemBase ID: 141131
• Molecular Formular: C13H13F6IrO2
• Molecular Mass: 507.4485392
• Monoisotopic Mass: 508.04489998
• SMILES: C1C=CCCC=CC1.C(=C(\O[Ir])/C(F)(F)F)/C(=O)C(F)(F)F
• Canonical SMILES: C1CC=CCCC=C1.[Ir]O/C(=C/C(=O)C(F)(F)F)/C(F)(F)F
• InChI: InChI=1S/C8H12.C5H2F6O2.Ir/c1-2-4-6-8-7-5-3-1;6-4(7,8)2(12)1-3(13)5(9,10)11;/h1-2,7-8H,3-6H2;1,12H;/q;;+1/p-1
• InChIKey: OKTLBVPUXQRXFV-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1,5,5,5-hexafluoro-4-(iridiooxy)pent-3-en-2-one; cycloocta-1,5-diene
• IUPAC Traditional name: 1,1,1,5,5,5-hexafluoro-4-(iridiooxy)pent-3-en-2-one; 1,5-cyclooctadiene
• Synonyms: (1,5-Cyclooctadiene)(hexafluoroacetylacetonato)iridium(I); 1,5-环辛二烯(六氟乙酰丙酮)铱(I)

Database IDs

• CAS Number: 34801-95-1
• MDL Number: MFCD07782019
• PubChem SID: 162235366
• PubChem CID: 71310566

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0961
• LogD (pH = 7.4): 2.0961
• Log P: 2.0961
• Molar Refractivity: 29.1366 cm^3
• Polarizability: 17.87769 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 101-110 °C

Safety Information

• 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

• Linear Formula: Ir(C8H12)(C5HF6O2)

DETAILS

Sigma Aldrich - 685046

Application
Useful catalyst for deuterium labeling.3

• Catalyst for deuteration of aromatics, nitrogen heterocycles, anilines and other compounds1,2
Packaging
1 g in glass bottle
250 mg in glass bottle