bis(4-(di-tert-butylphosphanyl)-N,N-dimethylaniline); dichloropalladium

• ChemBase ID: 140314
• Molecular Formular: C32H56Cl2N2P2Pd
• Molecular Mass: 708.073962
• Monoisotopic Mass: 706.23306442
• SMILES: CC(C)(C)P(c1ccc(cc1)N(C)C)C(C)(C)C.CC(C)(C)P(c1ccc(cc1)N(C)C)C(C)(C)C.Cl[Pd]Cl
• Canonical SMILES: CN(c1ccc(cc1)P(C(C)(C)C)C(C)(C)C)C.CN(c1ccc(cc1)P(C(C)(C)C)C(C)(C)C)C.Cl[Pd]Cl
• InChI: InChI=1S/2C16H28NP.2ClH.Pd/c2*1-15(2,3)18(16(4,5)6)14-11-9-13(10-12-14)17(7)8;;;/h2*9-12H,1-8H3;2*1H;/q;;;;+2/p-2
• InChIKey: DWOZNANUEDYIOF-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(4-(di-tert-butylphosphanyl)-N,N-dimethylaniline); dichloropalladium
• IUPAC Traditional name: bis(4-(di-tert-butylphosphanyl)-N,N-dimethylaniline); palladium chloride
• Synonyms: (A-taPhos)2PdCl2; Pd(amphos)Cl2; Bis(di-tert-butyl(4-dimethylaminophenyl)phosphine)dichloropalladium(II); 二氯二叔丁基-(4-二甲基氨基苯基)磷钯(II); (A-taPhos)2PdCl2

Database IDs

• CAS Number: 887919-35-9
• MDL Number: MFCD09265123
• PubChem SID: 162234558; 24885453
• PubChem CID: 11714597

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0963452
• LogD (pH = 7.4): 3.1453729
• Log P: 3.6752
• Molar Refractivity: 84.1075 cm^3
• Polarizability: 32.64923 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Empirical Formula (Hill Notation): C32H56Cl2N2P2Pd

DETAILS

Sigma Aldrich - 678740

Application
Higly active, air-stable catalyst for Suzuki-Miyaura cross-coupling with aryl halides including 5- and 6-membered heteroaryl chlorides.1
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Packaging
1, 5 g in glass bottle
Protocols & Applications
Efficient Suzuki Coupling with A-Phos Complexes