λ2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloromethane dichloropalladium

• ChemBase ID: 140389
• Molecular Formular: C35H30Cl4FeP2Pd
• Molecular Mass: 816.637222
• Monoisotopic Mass: 813.89610844
• SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.C(Cl)Cl.Cl[Pd]Cl.[Fe+2]
• Canonical SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.ClCCl.Cl[Pd]Cl.[Fe+2]
• InChI: InChI=1S/2C17H14P.CH2Cl2.2ClH.Fe.Pd/c2*1-3-9-15(10-4-1)18(17-13-7-8-14-17)16-11-5-2-6-12-16;2-1-3;;;;/h2*1-14H;1H2;2*1H;;/q2*-1;;;;2*+2/p-2
• InChIKey: SNRCKKQHDUIRIY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloromethane dichloropalladium
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) methylene chloride palladium chloride
• Synonyms: Pd(dppf)Cl2 · CH2Cl2; Pd(dppf)Cl2 · DCM; [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II), complex with dichloromethane; [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II) (1:1); ChemDose™, [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II )complex with dichloromethane impregnated tablets; [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II) complex with dichloromethane, ChemDose™ tablets; [1,1′-双(二苯基膦)二茂铁]二氯化钯(II)二氯甲烷络合物; ChemDose™，[1,1′-双(二苯基膦)二茂铁]二氯化钯(II)二氯甲烷络合物浸渍片剂; [1,1′-双(二苯基膦)二茂铁]二氯化钯(II)二氯甲烷络合物，ChemDose™ 片剂

Database IDs

• CAS Number: 95464-05-4
• MDL Number: MFCD00792899
• PubChem SID: 24863679; 162234633
• PubChem CID: 54587906

CALCULATED PROPERTIES

• Log P: 5.308
• Molar Refractivity: 77.2799 cm^3
• Polarizability: 30.728716 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• Acid pKa: 13.124334
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7805
• LogD (pH = 7.4): 3.7804992

PROPERTIES

Physical Property

• Melting Point: 275-280 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22-36/37/38; 20/21/22-36/37/38-40
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302 + H312 + H332-H315-H319-H335; H302-H312-H315-H319-H332-H335-H351
• GHS Precautionary statements: P261-P280-P305 + P351 + P338

Product Information

• Matrix: Magnesium aluminometasilicate base material
• Empirical Formula (Hill Notation): C35H30Cl4FeP2Pd

DETAILS

Sigma Aldrich - 379670

Analysis Note
Catalyst employed in the borylation of aryl halides with Bis(pinacolato)diboron(473294) as well as the coupling of the derived arylboronic esters with aryl halides leading to biaryls.1 Also used in the synthesis of lactams by CO insertion2 and medium-ring aryl ethers by intramolecular coupling of an aryl halide with an alcohol.3
Packaging
1, 5, 25 g in glass bottle
Application
Application Guide for Palladium Catalyzed Cross-Coupling Reactions

Sigma Aldrich - 685127

Frequently Asked Questions
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Legal Information
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