4-(rhodiooxy)pent-3-en-2-one; cycloocta-1,5-diene

• ChemBase ID: 140711
• Molecular Formular: C13H19O2Rh
• Molecular Mass: 310.19426
• Monoisotopic Mass: 310.04400885
• SMILES: C/C(=C\C(=O)C)/O[Rh].C1C=CCCC=CC1
• Canonical SMILES: C1CC=CCCC=C1.[Rh]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/C8H12.C5H8O2.Rh/c1-2-4-6-8-7-5-3-1;1-4(6)3-5(2)7;/h1-2,7-8H,3-6H2;3,6H,1-2H3;/q;;+1/p-1
• InChIKey: TVGPAHONTUMCNP-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(rhodiooxy)pent-3-en-2-one; cycloocta-1,5-diene
• IUPAC Traditional name: 1,5-cyclooctadiene; 4-(rhodiooxy)pent-3-en-2-one
• Synonyms: Rh(acac)(COD); (Acetylacetonato)(1,5-cyclooctadiene)rhodium(I); 1,5-环辛二烯(乙酰丙酮)铑(I)

Database IDs

• CAS Number: 12245-39-5
• MDL Number: MFCD00075046
• PubChem SID: 24860279; 162234951
• PubChem CID: 53393474

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: 138-140 °C(lit.)

Safety Information

• RTECS: VI9292000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 99%
• Empirical Formula (Hill Notation): C13H19O2Rh

DETAILS

Sigma Aldrich - 683108

Application
Catalyst/precursor for enantioselective/asymmetric hydrogenations, isomerization/hydroformylations, carbozincation reactions, and silylation of aryl electrophiles
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis
Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
Product of Umicore

Sigma Aldrich - 335029

General description
Atomic number of base material: 45 Rhodium
Packaging
100 mg in glass bottle
Application
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis