λ2-iron(2+) ion bis(3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloropalladium

• ChemBase ID: 142946
• Molecular Formular: C26H44Cl2FeP2Pd
• Molecular Mass: 651.746082
• Monoisotopic Mass: 650.06795353
• SMILES: CC(C)(C)P(C1=C[CH-]C=C1)C(C)(C)C.CC(C)(C)P(C1=C[CH-]C=C1)C(C)(C)C.Cl[Pd]Cl.[Fe+2]
• Canonical SMILES: CC(P(C(C)(C)C)C1=C[CH-]C=C1)(C)C.CC(P(C(C)(C)C)C1=C[CH-]C=C1)(C)C.Cl[Pd]Cl.[Fe+2]
• InChI: InChI=1S/2C13H22P.2ClH.Fe.Pd/c2*1-12(2,3)14(13(4,5)6)11-9-7-8-10-11;;;;/h2*7-10H,1-6H3;2*1H;;/q2*-1;;;2*+2/p-2
• InChIKey: LZWLLMFYVGUUAL-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloropalladium
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(di-tert-butylphosphanyl)cyclopenta-2,4-dien-1-ide) palladium chloride
• Synonyms: 1,1′-Bis-(di-tert.-butylphosphino-)ferrocen-palladiumdichlorid; PdCl2(dtbpf); [1,1′-Bis(di-tert-butylphosphino)ferrocene]dichloropalladium(II); 1,1′-双(二-叔丁基膦基)二茂铁二氯合钯

Database IDs

• CAS Number: 95408-45-0
• MDL Number: MFCD08064219
• PubChem SID: 162237172
• PubChem CID: 71310826

CALCULATED PROPERTIES

• Acid pKa: 15.966046
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.147013
• LogD (pH = 7.4): 2.145428
• Log P: 3.6122
• Molar Refractivity: 65.3359 cm^3
• Polarizability: 26.208088 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 203-208 °C

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: -20°C

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C26H44Cl2FeP2Pd

DETAILS

Sigma Aldrich - 701602

Application
Efficient catalyst for cross-coupling reactions1
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1, 5 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in collaboration with Johnson Matthey Catalyst for research purposes only.