λ1-rhodium(1+) ion cycloocta-1,5-diene tert-butyl[(di-tert-butylphosphanyl)methyl]methylphosphane tetrafluoroboranuide

• ChemBase ID: 142686
• Molecular Formular: C22H44BF4P2Rh
• Molecular Mass: 560.2423948
• Monoisotopic Mass: 560.20024695
• SMILES: [B-](F)(F)(F)F.CC(P(CP(C(C)(C)C)C(C)(C)C)C)(C)C.C1C=CCCC=CC1.[Rh+]
• Canonical SMILES: C1CC=CCCC=C1.F[B-](F)(F)F.CP(C(C)(C)C)CP(C(C)(C)C)C(C)(C)C.[Rh+]
• InChI: InChI=1S/C14H32P2.C8H12.BF4.Rh/c1-12(2,3)15(10)11-16(13(4,5)6)14(7,8)9;1-2-4-6-8-7-5-3-1;2-1(3,4)5;/h11H2,1-10H3;1-2,7-8H,3-6H2;;/q;;-1;+1
• InChIKey: CQCAQRWECWCUBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^1-rhodium(1+) ion cycloocta-1,5-diene tert-butyl[(di-tert-butylphosphanyl)methyl]methylphosphane tetrafluoroboranuide
• IUPAC Traditional name: λ^1-rhodium(1+) ion 1,5-cyclooctadiene tert-butyl[(di-tert-butylphosphanyl)methyl]methylphosphane tetrafluoroborate
• Synonyms: R[Rh(cod)TCFP]BF4; R-[Rh cod TCFP]BF4; R-(tert-Butylmethylphosphino-di-tert-butylphosphinomethane)-η4-(1,5-cyclooctadiene)rhodium(I) tetrafluoroborate; R-(叔丁基甲基膦-二叔丁基膦甲烷)-η4-(1,5-环辛二烯)四氟硼酸铑(I)

Database IDs

• MDL Number: MFCD11973806
• PubChem SID: 162236912
• PubChem CID: 71310776

CALCULATED PROPERTIES

• Molar Refractivity: 88.3985 cm^3
• Polarizability: 31.977505 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.9167237
• LogD (pH = 7.4): 2.1984067
• Log P: 3.4496

PROPERTIES

Physical Property

• Melting Point: 171-177 °C

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: 96%
• Empirical Formula (Hill Notation): C22H44P2Rh

DETAILS

Sigma Aldrich - 704628

Application
Asymmetric reduction of amines, ketones and unsaturated acids1,2,3
Packaging
100 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey for research purposes only.