(iridiomethylidyne)oxidanium bis(triphenylphosphane) chloride

• ChemBase ID: 303370
• Molecular Formular: C37H30ClIrOP2
• Molecular Mass: 780.251022
• Monoisotopic Mass: 780.10896752
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Ir]C#[O+].[Cl-]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Ir]C#[O+].[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: WVTRXMQMQRUYRZ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (iridiomethylidyne)oxidanium bis(triphenylphosphane) chloride
• IUPAC Traditional name: (iridiomethylidyne)oxidanium bis(triphenylphosphine) chloride
• Synonyms: Vaska's catalyst; Chlorocarbonylbis(triphenylphosphine)iridium(I); Carbonylchlorobis(triphenylphosphine)iridium(I); 羰基氯双(三苯基磷基)铱(I)

Database IDs

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

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

Physical Property

• Solubility: Soluble in chloroform, toluene. Slightly soluble in acetone, alcohol
• Apperance: Crystalline
• Melting Point: 215°C dec.

Safety Information

• European Hazard Symbols: X
• UN Number: UN2811
• Hazard Class: 6.1
• Packing Group: III
• Risk Statements: 20/21/22
• Safety Statements: 4-9-20-36/37/39-45-60
• TSCA Listed: 是
• GHS Pictograms: GHS06
• GHS Hazard statements: H331-H302-H312
• GHS Precautionary statements: P261-P280-P302+P352-P321-P405-P501A