{2-[2-(di-tert-butylphosphanyl)phenyl]phenyl}palladio acetate

• ChemBase ID: 142647
• Molecular Formular: C22H29O2PPd
• Molecular Mass: 462.858221
• Monoisotopic Mass: 462.0940028
• SMILES: CC(=O)O[Pd]c1ccccc1c1ccccc1P(C(C)(C)C)C(C)(C)C
• Canonical SMILES: CC(=O)O[Pd]c1ccccc1c1ccccc1P(C(C)(C)C)C(C)(C)C
• InChI: InChI=1S/C20H26P.C2H4O2.Pd/c1-19(2,3)21(20(4,5)6)18-15-11-10-14-17(18)16-12-8-7-9-13-16;1-2(3)4;/h7-12,14-15H,1-6H3;1H3,(H,3,4);/q;;+1/p-1
• InChIKey: IEYDYAASBZOBOC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {2-[2-(di-tert-butylphosphanyl)phenyl]phenyl}palladio acetate
• IUPAC Traditional name: {2-[2-(di-tert-butylphosphanyl)phenyl]phenyl}palladio acetate
• Synonyms: Palladium, (acetato-ΚO) [2′-[bis (1,1 dimethylethyl) phosphino-ΚP] [1,1′-biphenyl]-2-yl ΚC]; 2-(2′-Di-tert-butylphosphine)biphenylpalladium(II) acetate; 钯，(醋酸合-ΚO) [2′-[双(1,1-二甲基乙基)膦-ΚP][1,1′-联苯]-2-基 ΚC]; 2-(2′-二叔丁基膦)二苯基钯(II)醋酸盐

Database IDs

• CAS Number: 577971-19-8
• MDL Number: MFCD04117716
• PubChem SID: 24884102; 162236873
• PubChem CID: 11982262

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.27447
• LogD (pH = 7.4): 4.4657607
• Log P: 4.5941
• Molar Refractivity: 105.9475 cm^3
• Polarizability: 47.45721 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 130-140 °C (dec.)(lit.)

Safety Information

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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C22H29O2PPd

DETAILS

Sigma Aldrich - 655414

Application
Precatalyst for Buchwald-Hartwig amination reaction.
Packaging
1 g in glass bottle
250 mg in glass bottle