bis(but-2-en-1-yl(chloro)palladium)

• ChemBase ID: 141515
• Molecular Formular: C8H14Cl2Pd2
• Molecular Mass: 393.94276
• Monoisotopic Mass: 391.85422781
• SMILES: C/C=C/C[Pd]Cl.C/C=C/C[Pd]Cl
• Canonical SMILES: Cl[Pd]C/C=C/C.Cl[Pd]C/C=C/C
• InChI: InChI=1S/2C4H7.2ClH.2Pd/c2*1-3-4-2;;;;/h2*3-4H,1H2,2H3;2*1H;;/q;;;;2*+1/p-2
• InChIKey: NTFUUQYNUUTALG-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(but-2-en-1-yl(chloro)palladium)
• IUPAC Traditional name: bis(but-2-en-1-yl(chloro)palladium)
• Synonyms: Bis[(1,2,3-η)-2-buten-1-yl]di-μ-chlorodi-palladiumdi-π-crotylpalladium chloride; Di-π-Crotylpalladium chloride; Di-2-butenyldipalladium dichloride; Dichlorobis(1-methylallyl)dipalladium; (2-Butenyl)chloropalladium dimer; 氯化巴豆基钯二聚体; 氯化丁烯钯二聚体

Database IDs

• CAS Number: 12081-22-0
• MDL Number: MFCD01074457
• PubChem SID: 162235749
• PubChem CID: 11280861

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.7172
• LogD (pH = 7.4): 1.7172
• Log P: 1.7172
• Molar Refractivity: 26.7248 cm^3
• Polarizability: 14.3215275 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 133-140 °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
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ≥97%
• Empirical Formula (Hill Notation): C8H14Cl2Pd2

DETAILS

Sigma Aldrich - 700045

Packaging
1 g in glass bottle
250 mg in glass bottle
Application
Catalyst for:
• Enantioselective elimination of palladium hydride1
• Non-covalent anchoring of catalysts to silica supports2
• Allylations of cyanoacetates3
• Enantioselective nucleophilic substitutions4Reactant for:
• Allylic alkylation reactions5
• Preparation of phosphane-functionalized carbosilane dendrimers6