4,6-dimethyl-1λ4,3-dioxa-2-rhodacyclohexa-1(6),4-dien-1-ylium-2-uide; bicyclo[2.2.1]hepta-2,5-diene

• ChemBase ID: 295086
• Molecular Formular: C12H15O2Rh
• Molecular Mass: 294.1518
• Monoisotopic Mass: 294.01270872
• SMILES: CC1=CC(=[O+][Rh-]O1)C.C12C=CC(C=C1)C2
• Canonical SMILES: C1=CC2CC1C=C2.CC1=CC(=[O+][Rh-]O1)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/b;4-3-
• InChIKey: IIQPRGKBFZGPIB-LWFKIUJUSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethyl-1λ^4,3-dioxa-2-rhodacyclohexa-1(6),4-dien-1-ylium-2-uide; bicyclo[2.2.1]hepta-2,5-diene
• IUPAC Traditional name: 4,6-dimethyl-1λ^4,3-dioxa-2-rhodacyclohexa-1(6),4-dien-1-ylium-2-uide; norbornadiene
• Synonyms: Acetylacetonato(norbornadiene)rhodium(I); Ir(acac)(nbd); (Norbornadiene)rhodium(I) 2,4-pentanedionate

Database IDs

• CAS Number: 32354-50-0
• MDL Number: MFCD00075071
• PubChem SID: 180680617
• PubChem CID: 73994990

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.2963
• LogD (pH = 7.4): -0.2963
• Log P: -0.2963
• Molar Refractivity: 39.0969 cm^3
• Polarizability: 14.861373 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline solid
• Melting Point: 176-178°C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H311-H332
• GHS Precautionary statements: P261-P301+P310-P361-P302+P352-P405-P501

Product Information

• Purity: Rh 34.9%