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

• ChemBase ID: 141397
• Molecular Formular: C34H28Cl2FeP2Pd
• Molecular Mass: 731.704642
• Monoisotopic Mass: 729.94275302
• SMILES: c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.c1ccc(cc1)P(c1ccccc1)C1=C[CH-]C=C1.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.Cl[Pd]Cl.[Fe+2]
• InChI: InChI=1S/2C17H14P.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;;;;/h2*1-14H;2*1H;;/q2*-1;;;2*+2/p-2
• InChIKey: NXQGGXCHGDYOHB-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) dichloropalladium
• IUPAC Traditional name: λ^2-iron(2+) ion bis(3-(diphenylphosphanyl)cyclopenta-2,4-dien-1-ide) palladium chloride
• Synonyms: Pd(dppf)Cl2; [1,1′-Bis(diphenylphosphino)ferrocene]dichloropalladium(II); [1,1′-双(二苯基膦)二茂铁]二氯化钯(II)

Database IDs

• CAS Number: 72287-26-4
• EC Number: 460-040-3
• MDL Number: MFCD00015757
• PubChem SID: 162235631
• PubChem CID: 71310626

CALCULATED PROPERTIES

• Acid pKa: 13.124334
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.7805
• LogD (pH = 7.4): 3.7804992
• 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

PROPERTIES

Physical Property

• Melting Point: 266-283 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338

Product Information

• Linear Formula: (C17H14P)2Fe · PdCl2

DETAILS

Sigma Aldrich - 697230

Application
Catalyst for C-C and C-N coupling reaction.
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1, 5, 250 g in glass bottle