λ1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene dichloromethane hexafluoro-λ5-phosphanuide bis(triphenylphosphane)

• ChemBase ID: 149275
• Molecular Formular: C45H44Cl2F6P3Rh
• Molecular Mass: 965.5540622
• Monoisotopic Mass: 964.09921498
• SMILES: c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.C1CC=CCCC=C1.C(Cl)Cl.F[P-](F)(F)(F)(F)F.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.c1ccc(cc1)P(c1ccccc1)c1ccccc1.F[P-](F)(F)(F)(F)F.ClCCl.[Rh+]
• InChI: InChI=1S/2C18H15P.C8H12.CH2Cl2.F6P.Rh/c2*1-4-10-16(11-5-1)19(17-12-6-2-7-13-17)18-14-8-3-9-15-18;1-2-4-6-8-7-5-3-1;2-1-3;1-7(2,3,4,5)6;/h2*1-15H;1-2,7-8H,3-6H2;1H2;;/q;;;;-1;+1/b;;2-1-,8-7-
• InChIKey: FCVRPQBVWYQXFH-ISVFTUMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion (1Z,5Z)-cycloocta-1,5-diene dichloromethane hexafluoro-λ^5-phosphanuide bis(triphenylphosphane)
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene methylene chloride bis(triphenylphosphine) hexafluorophosphate
• Synonyms: NSC 179445; (1,5-Cyclooctadiene)bis(triphenylphosphine)rhodium(I) hexafluorophosphate dichloromethane complex (1:1); (1,5-环辛二烯)二(三苯基膦)六氟磷酸铑二氯甲烷络合物(1:1)

Database IDs

• CAS Number: 35238-97-2
• MDL Number: MFCD02091684
• PubChem SID: 162243443; 24862254
• PubChem CID: 71311399

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 5.1066
• LogD (pH = 7.4): 5.1066
• Log P: 5.1066
• Molar Refractivity: 81.6229 cm^3
• Polarizability: 32.34495 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 215 °C(lit.)

Safety Information

• 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

• Empirical Formula (Hill Notation): C45H44Cl2F6P3Rh

DETAILS

Sigma Aldrich - 361755

Packaging
500 mg in glass bottle
Application
Catalyst for:
• Polycyclotrimerization reactions1
• Hydrosilylation and hydrogenation reactions2
• Hydroformylation reactions3
• Regioselective di- and trisilylation reactions4
• Mannich and nitro-Mannich reactions5
• Reductive alkylation reactions6