4-(rhodiooxy)pent-3-en-2-one; bis(methanidylidyneoxidanium)

• ChemBase ID: 140596
• Molecular Formular: C7H7O4Rh
• Molecular Mass: 258.03358
• Monoisotopic Mass: 257.9399377
• SMILES: C/C(=C\C(=O)C)/O[Rh].[C-]#[O+].[C-]#[O+]
• Canonical SMILES: [Rh]O/C(=C/C(=O)C)/C.[O+]#[C-].[O+]#[C-]
• InChI: InChI=1S/C5H8O2.2CO.Rh/c1-4(6)3-5(2)7;2*1-2;/h3,6H,1-2H3;;;/q;;;+1/p-1
• InChIKey: BZCAWKOPWNIDOC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(rhodiooxy)pent-3-en-2-one; bis(methanidylidyneoxidanium)
• IUPAC Traditional name: 4-(rhodiooxy)pent-3-en-2-one; bis(carbon monoxide)
• Synonyms: Dicarbonyl-acetylacetonato-rhodium(I); Rh(CO)2acac; Dicarbonyl-acetylacetonato-rhodium(I); Dicarbonylrhodium(I) 2,4-pentanedionate; Rhodium(I) dicarbonyl acetylacetonate; (Acetylacetonato)dicarbonylrhodium(I); 二羰基乙酰丙酮铑 (I); 乙酰丙酮二羰基铑(I); 二羰基乙酰丙酮化铑(I); 二羰基乙酰丙酮铑(I); 二羰基乙酰丙酮铑(I)

Database IDs

• CAS Number: 14874-82-9
• EC Number: 238-947-9
• MDL Number: MFCD00009884
• PubChem SID: 162234839; 24857317; 24861729
• PubChem CID: 10879749

CALCULATED PROPERTIES

• Acid pKa: 19.455778
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3523
• LogD (pH = 7.4): 0.3523
• Log P: 0.3523
• Molar Refractivity: 27.4249 cm^3
• Polarizability: 14.746328 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: solid
• Melting Point: ~150 °C; 154-156 °C(lit.)

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 25-36/37/38-43-44
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H317-H319-H335
• GHS Precautionary statements: P261-P280-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Supplemental Hazard Statements: Risk of explosion if heated under confinement.

Product Information

• Purity: 98%
• Grade: purum
• Linear Formula: Rh(CO)2(C5H7O2)

DETAILS

Sigma Aldrich - 683183

Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
Product of Umicore
Application
Umicore Precatalysts for Asymmetric and Cross-Coupling CatalysisCatalyst for various carbonylation reactions, silylcarbocyclizations,conjugate additions to enones, carbamoylstannation,and reduction of aromatic nitro compounds

Sigma Aldrich - 288101

Application
Employed in in situ formation of a fluorous-soluble hydroformylation catalyst of interest in molecular engineering.1
Packaging
1 g in glass bottle