chloroiridium; methanidylidyneoxidanium; bis(triphenylphosphane)

• ChemBase ID: 145737
• Molecular Formular: C37H30ClIrOP2
• Molecular Mass: 780.251022
• Monoisotopic Mass: 780.10896752
• SMILES: [C-]#[O+].c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.Cl[Ir]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[O+]#[C-].[Ir]Cl
• InChI: InChI=1S/2C18H15P.CO.ClH.Ir/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2;;/h2*1-15H;;1H;/q;;;;+1/p-1
• InChIKey: CTCCWDNFEUFLCM-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloroiridium; methanidylidyneoxidanium; bis(triphenylphosphane)
• IUPAC Traditional name: carbon monoxide; chloroiridium; bis(triphenylphosphine)
• Synonyms: IrCl(CO)(PPh3)2; Chlorocarbonylbis(triphenylphosphine)iridium(I); Iridium(I)bis(triphenylphosphine)carbonyl chloride; Bis(triphenylphosphine)iridium(I) carbonyl chloride; 氯羰基双(三苯基磷)铱(I); 羰基氯化双(三苯基磷)铱(I); 碳双(三苯基膦)氯化铱(I)

Database IDs

• CAS Number: 14871-41-1
• EC Number: 238-941-6
• MDL Number: MFCD00009590
• PubChem SID: 24852175

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (CH); 99.99%
• Grade: purum
• Linear Formula: [(C6H5)3P]2IrCl(CO)

DETAILS

Sigma Aldrich - 203483

Application
Catalyst precursor for hydrogenations, decarbonylationof acyl halides, and the hydrosilation and hydroboration of alkenes
Packaging
1 g in glass bottle