λ1-rhodium(1+) ion bis(bicyclo[2.2.1]hepta-2,5-diene) trifluoromethanesulfonate

• ChemBase ID: 142838
• Molecular Formular: C15H16F3O3RhS
• Molecular Mass: 436.2514496
• Monoisotopic Mass: 435.98272903
• SMILES: C1C2C=CC1C=C2.C1C2C=CC1C=C2.C(F)(F)(F)S(=O)(=O)[O-].[Rh+]
• Canonical SMILES: C1=CC2CC1C=C2.C1=CC2CC1C=C2.FC(S(=O)(=O)[O-])(F)F.[Rh+]
• InChI: InChI=1S/2C7H8.CHF3O3S.Rh/c2*1-2-7-4-3-6(1)5-7;2-1(3,4)8(5,6)7;/h2*1-4,6-7H,5H2;(H,5,6,7);/q;;;+1/p-1
• InChIKey: ZSVUXIMOLSTJPA-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion bis(bicyclo[2.2.1]hepta-2,5-diene) trifluoromethanesulfonate
• IUPAC Traditional name: λ^1-rhodium(1+) ion bis(norbornadiene) triflate
• Synonyms: Bis[(2,3,5,6-η)-bicyclo[2.2.1]hepta-2,5-diene]rhodium 1,1,1-trifluoromethanesulfonate; Bis(norbornadiene)rhodium(I) trifluoromethanesulfonate; 双(降冰片二烯)三氟甲磺酸铑(I)

Database IDs

• CAS Number: 178397-71-2
• PubChem SID: 162237064
• PubChem CID: 15874544

CALCULATED PROPERTIES

• Acid pKa: -3.4301212
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2283616
• LogD (pH = 7.4): -1.2283617
• Log P: 1.1480371
• Molar Refractivity: 15.8602 cm^3
• Polarizability: 7.460577 Å^3
• Polar Surface Area: 57.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119-121 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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
• Storage Temperature: -20°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C15H16F3O3RhS

DETAILS

Sigma Aldrich - 701610

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Metalation via C-C bond cleavage1
• Synthesis of rhodium/ph-binepine catalysts2Catalyst for enantioselective hydrogenation3