4-(rhodiooxy)pent-3-en-2-one; bicyclo[2.2.1]hepta-2,5-diene

• ChemBase ID: 140814
• Molecular Formular: C12H15O2Rh
• Molecular Mass: 294.1518
• Monoisotopic Mass: 294.01270872
• SMILES: C/C(=C\C(=O)C)/O[Rh].C1C2C=CC1C=C2
• Canonical SMILES: C1=CC2CC1C=C2.[Rh]O/C(=C/C(=O)C)/C
• InChI: InChI=1S/C7H8.C5H8O2.Rh/c1-2-7-4-3-6(1)5-7;1-4(6)3-5(2)7;/h1-4,6-7H,5H2;3,6H,1-2H3;/q;;+1/p-1
• InChIKey: IIQPRGKBFZGPIB-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(rhodiooxy)pent-3-en-2-one; bicyclo[2.2.1]hepta-2,5-diene
• IUPAC Traditional name: 4-(rhodiooxy)pent-3-en-2-one; norbornadiene
• Synonyms: (Acetylacetonato)(bicyclo[2.2.1]hepta-2,5-diene)rhodium(I); Norbornadiene(acetylacetonato)rhodium; (Acetylacetonato)(norbornadiene)rhodium(I); (乙酰丙酮)(降冰片二烯)合铑(I)

Database IDs

• CAS Number: 32354-50-0
• MDL Number: MFCD00075071
• PubChem SID: 162235054
• PubChem CID: 53393589

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

• Melting Point: 176-178 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• 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

• Empirical Formula (Hill Notation): C12H15O2Rh

DETAILS

Sigma Aldrich - 683116

Packaging
2 g in glass bottle
500 mg in glass bottle
Legal Information
A product of Umicore.
Application
Umicore Precatalysts for Asymmetric and Cross-Coupling Catalysis