{1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}(chloro)prop-2-en-1-ylpalladium

• ChemBase ID: 143529
• Molecular Formular: C30H43ClN2Pd
• Molecular Mass: 573.54882
• Monoisotopic Mass: 572.21496307
• SMILES: CC(C)c1cccc(c1N1CCN(/C/1=[Pd](\CC=C)/Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: C=CC/[Pd](=C/1\N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)/Cl
• InChI: InChI=1S/C27H38N2.C3H5.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;1-3-2;;/h9-14,18-21H,15-16H2,1-8H3;3H,1-2H2;1H;/q;;;+1/p-1
• InChIKey: XTJGKVQARBPTDD-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}(chloro)prop-2-en-1-ylpalladium
• IUPAC Traditional name: [1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene](chloro)prop-2-en-1-ylpalladium
• Synonyms: (SIPr)Pd(allyl)Cl; Allylchloro-[1,3-bis-(2,6-diisopropylphenyl)-2-imidazolidinylidene]palladium(II); CX 23; Allyl[1,3-bis(2,6-diisopropylphenyl)-2-imidazolidinylidene]chloropalladium(II)

Database IDs

• CAS Number: 478980-01-7
• MDL Number: MFCD07782017

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 10.926627
• LogD (pH = 7.4): 11.197479
• Log P: 11.2023
• Molar Refractivity: 148.925 cm^3
• Polarizability: 60.399105 Å^3
• Polar Surface Area: 6.48 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 206-210 °C

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
• Storage Temperature: 2-8°C

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C30H43ClN2Pd

DETAILS

Sigma Aldrich - 725447

Packaging
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in cooperation with Umicore for research purposes only. US Patent 6,316,380 and foreign equivalents apply.