1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazole; 3-chloropyridine; dichloropalladium

• ChemBase ID: 140885
• Molecular Formular: C32H42Cl3N3Pd
• Molecular Mass: 681.47498
• Monoisotopic Mass: 679.1479174
• SMILES: CC(C)c1cccc(c1N1CN(C=C1)c1c(cccc1C(C)C)C(C)C)C(C)C.c1cc(cnc1)Cl.Cl[Pd]Cl
• Canonical SMILES: CC(c1cccc(c1N1C=CN(C1)c1c(cccc1C(C)C)C(C)C)C(C)C)C.Clc1cccnc1.Cl[Pd]Cl
• InChI: InChI=1S/C27H38N2.C5H4ClN.2ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;6-5-2-1-3-7-4-5;;;/h9-16,18-21H,17H2,1-8H3;1-4H;2*1H;/q;;;;+2/p-2
• InChIKey: BLDKGTGQENJFON-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[2,6-bis(propan-2-yl)phenyl]-2,3-dihydro-1H-imidazole; 3-chloropyridine; dichloropalladium
• IUPAC Traditional name: 1,3-bis(2,6-diisopropylphenyl)-2H-imidazole; 3-chloropyridine; palladium chloride
• Synonyms: [1,3-Bis(2,6-Diisopropylphenyl)imidazol-2-ylidene](3-chloropyridyl)palladium(II) dichloride; PEPPSI™-IPr catalyst; ChemDose™, [1,3-Bis(2,6-diisopropylphenyl)imidazol-2-ylidene] (3-chloropyridyl)palladium(II) dichloride impregnated tablets; PEPPSI™-IPr impregnated tablets; PEPPSI™-IPr, ChemDose™ tablets; [1,3-双(2,6-二异丙基苯基)咪唑-2-基亚基](3-氯吡啶基)二氯化钯(II); PEPPSI™-IPr 催化剂; ChemDose™，[1,3-双(2,6-二异丙基苯基)咪唑-2-基亚基](3-氯吡啶基)二氯化钯(II) 浸渍片; PEPPSI-IPr 浸渍片; PEPPSI-IPr，ChemDose™ 片

Database IDs

• CAS Number: 905459-27-0
• MDL Number: MFCD08457656
• PubChem SID: 24884825; 162235123
• PubChem CID: 16218181

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 8.983731
• LogD (pH = 7.4): 8.983732
• Log P: 8.983732
• Molar Refractivity: 127.9855 cm^3
• Polarizability: 48.63741 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 230 °C

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22; 40
• Safety Statements: 36/37
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332; H351
• GHS Precautionary statements: P280; P281
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 98%
• Matrix: Magnesium aluminometasilicate base material
• Empirical Formula (Hill Notation): C32H40Cl3N3Pd

DETAILS

Sigma Aldrich - 669032

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Packaging
1, 5 g in glass bottle
Application

• Catalyst for Kumada-Tamao-Corriu (KTC) reaction (eq. 1)
• Catalyst for Negishi coupling reaction (eq. 2)
• Catalyst for Suzuki coupling reaction (eq. 3)
• Catalyst for Buchwald-Hartwig amination reaction (eq. 4)
Application Guide for Palladium Catalyzed Cross-Coupling Reactions
Legal Information
PEPPSI is a trademark of Total Synthesis Ltd.

Sigma Aldrich - 685143

Frequently Asked Questions
Live Chat and Frequently Asked Questions are available for this Product.
Legal Information
ChemDose is a trademark of Reaxa Ltd.
PEPPSI is a trademark of Total Synthesis Ltd.