1-phenylprop-2-en-1-ide; {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}(chloro)palladiumylium

• ChemBase ID: 142526
• Molecular Formular: C36H47ClN2Pd
• Molecular Mass: 649.64478
• Monoisotopic Mass: 648.24626319
• SMILES: CC(C)c1cccc(c1N1CCN(/C/1=[Pd+]\Cl)c1c(cccc1C(C)C)C(C)C)C(C)C.C=C[CH-]c1ccccc1
• Canonical SMILES: CC(c1cccc(c1N1CCN(/C/1=[Pd+]\Cl)c1c(cccc1C(C)C)C(C)C)C(C)C)C.C=C[CH-]c1ccccc1
• InChI: InChI=1S/C27H38N2.C9H9.ClH.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;1-2-6-9-7-4-3-5-8-9;;/h9-14,18-21H,15-16H2,1-8H3;2-8H,1H2;1H;/q;-1;;+2/p-1
• InChIKey: WJBDIOCZDPUGDU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenylprop-2-en-1-ide; {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}(chloro)palladiumylium
• IUPAC Traditional name: 1-phenylprop-2-en-1-ide; [1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene](chloro)palladiumylium
• Synonyms: CX 32; [1,3-Bis[2,6-bis(1-methylethyl)phenyl]-2-imidazolidinylidene]chloro[(1,2,3-η)-3-phenyl-2-propenyl]palladium; [1,3-Bis(2,6-di-isopropylphenyl)-4,5-dihydroimidazol-2-ylidene]chloro][3-phenylallyl]palladium(II); [1,3-双(2,6-二-异丙基苯基)-4,5-二氢咪唑-2-亚基]氯][3-苯基烯丙基]钯(II)

Database IDs

• CAS Number: 884879-24-7
• MDL Number: MFCD09265339

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.4708
• LogD (pH = 7.4): 10.4708
• Log P: 10.4708
• Molar Refractivity: 134.01 cm^3
• Polarizability: 54.82382 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 127-130 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• 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

• Purity: 95%
• Empirical Formula (Hill Notation): C36H47ClN2Pd

DETAILS

Sigma Aldrich - 709298

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in cooperation with Umicore for research purposes only. US Patent US 6,316,380 and foreign equivalents apply.
Application
Catalyst for:
• Heterocyclization reactions1
• Buchwald-Hartwig cross coupling2,3
• Suzuki-Miyaura reactions3