bis(({2-[bis(2-methylphenyl)phosphanyl]phenyl}methyl)palladio acetate)

• ChemBase ID: 141550
• Molecular Formular: C46H46O4P2Pd2
• Molecular Mass: 937.642562
• Monoisotopic Mass: 936.09410521
• SMILES: Cc1ccccc1P(c1ccccc1C)c1ccccc1C[Pd]OC(=O)C.Cc1ccccc1P(c1ccccc1C)c1ccccc1C[Pd]OC(=O)C
• Canonical SMILES: CC(=O)O[Pd]Cc1ccccc1P(c1ccccc1C)c1ccccc1C.CC(=O)O[Pd]Cc1ccccc1P(c1ccccc1C)c1ccccc1C
• InChI: InChI=1S/2C21H20P.2C2H4O2.2Pd/c2*1-16-10-4-7-13-19(16)22(20-14-8-5-11-17(20)2)21-15-9-6-12-18(21)3;2*1-2(3)4;;/h2*4-15H,1H2,2-3H3;2*1H3,(H,3,4);;/q;;;;2*+1/p-2
• InChIKey: YRGPDGDJUOTURS-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(({2-[bis(2-methylphenyl)phosphanyl]phenyl}methyl)palladio acetate)
• IUPAC Traditional name: bis(({2-[bis(2-methylphenyl)phosphanyl]phenyl}methyl)palladio acetate)
• Synonyms: trans-Di-μ-acetatobis[2-[bis(2-methylphenyl)phosphino]benzyl]dipalladium; Herrmann′s catalyst; Herrmann′s palladacycle; Herrmann-Beller catalyst; Herrmann-Beller palladacycle; cataCXium® C; trans-Di(μ-acetato)bis[o-(di-o-tolyl-phosphino)benzyl]dipalladium(II); trans-Bis(acetato)bis[o-(di-o-tolylphosphino)benzyl]dipalladium(II); 反式-二(μ-乙酸)双[邻-(二-邻-甲苯基-膦基)苯甲基]二钯(II); 反式二-(M)-双[2-(二邻甲苯基膦)苄基]乙酸二钯(II)

Database IDs

• CAS Number: 172418-32-5
• MDL Number: MFCD01075746
• PubChem SID: 162235784
• PubChem CID: 11104995

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.7052
• LogD (pH = 7.4): 5.7052
• Log P: 5.7052
• Molar Refractivity: 107.7283 cm^3
• Polarizability: 46.36236 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 14
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 98%
• Empirical Formula (Hill Notation): C46H46O4P2Pd2

DETAILS

Sigma Aldrich - 671916

Application
Catalyst for C-C and C-N cross coupling reaction.
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
General description
sold in collaboration with Solvias AG
Packaging
1, 5 g in glass bottle
Legal Information
US5831107
cataCXium is a registered trademark of Evonik Degussa GmbH
Protocols & Applications
Efficient Suzuki Coupling with cataCXium Ligands and Complexes