4,6-dimethyl-2-(oxidaniumylidynemethyl)-2-(triphenylphosphaniumyl)-1λ4,3-dioxa-2-rhodacyclohexa-1(6),4-dien-1-ylium-2,2,2-triuide

• ChemBase ID: 302713
• Molecular Formular: C24H22O3PRh
• Molecular Mass: 492.308941
• Monoisotopic Mass: 492.03616019
• SMILES: CC1=CC(=[O+][Rh-3](O1)([P+](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O+])C
• Canonical SMILES: [O+]#C[Rh-3]1(OC(=CC(=[O+]1)C)C)[P+](c1ccccc1)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C18H15P.C5H8O2.CO.Rh/c1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-4(6)3-5(2)7;1-2;/h1-15H;3,6H,1-2H3;;/q;;+1;/p-1/b;4-3-
• InChIKey: DBOLXQMUPAKKFM-MECAPONASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-2-(oxidaniumylidynemethyl)-2-(triphenylphosphaniumyl)-1λ^4,3-dioxa-2-rhodacyclohexa-1(6),4-dien-1-ylium-2,2,2-triuide
• IUPAC Traditional name: 4,6-dimethyl-2-(oxidaniumylidynemethyl)-2-(triphenylphosphaniumyl)-1λ^4,3-dioxa-2-rhodacyclohexa-1(6),4-dien-1-ylium-2,2,2-triuide
• Synonyms: Carbonyl-2,4-pentanedionato(triphenylphosphine)rhodium(I); 羰基乙酰丙酮(三苯基磷基)铑(I)

Database IDs

• CAS Number: 25470-96-6
• EC Number: 247-015-0
• MDL Number: MFCD00064611
• Merck Index: 14356

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0332979
• LogD (pH = 7.4): 1.0332979
• Log P: 1.0332979
• Molar Refractivity: 137.7903 cm^3
• Polarizability: 48.43553 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Soluble in acetone and chlorinated solvents
• Apperance: Crystals

Safety Information

• Risk Statements: 53
• Safety Statements: 60-61
• TSCA Listed: 是
• GHS Hazard statements: H413
• GHS Precautionary statements: P273-P501A

Product Information

• Purity: Rh 21%