(rhodiomethylidyne)oxidanium bis(triphenylphosphane) chloride

• ChemBase ID: 303469
• Molecular Formular: C37H30ClOP2Rh
• Molecular Mass: 690.939522
• Monoisotopic Mass: 690.05154552
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Rh]C#[O+].[Cl-]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.[Rh]C#[O+].[Cl-]
• InChI: InChI=1S/2C18H15P.CO.ClH.Rh/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: OKYCTNKBYGNTNR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (rhodiomethylidyne)oxidanium bis(triphenylphosphane) chloride
• IUPAC Traditional name: (rhodiomethylidyne)oxidanium bis(triphenylphosphine) chloride
• Synonyms: Carbonylbis(triphenylphosphine)rhodium(I) chloride; Carbonylchlorobis(triphenylphosphine)rhodium(I); 羰基氯双(三苯基磷基)铑(I)

Database IDs

• CAS Number: 13938-94-8
• EC Number: 237-712-8
• MDL Number: MFCD00044273

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 acetone, chloroform, ethanol
• Apperance: Crystalline

Safety Information

• European Hazard Symbols: X
• Risk Statements: 20/21/22
• Safety Statements: 9-36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501A

Product Information

• Purity: Rh 14.9% min

REFERENCES

• Catalyst for the decarbonylation of aldehydes and acyl halides: J. Am. Chem. Soc., 89, 2338 (1967); 90, 99 (1968); Tetrahedron Lett., 4713 (1966).
• Effective catalyst for the high-yield, stereoselective chloroesterification of terminal alkynes with alkyl chloroformates: J. Am. Chem. Soc., 120, 12365 (1998):