bis((2E)-3-phenylprop-2-en-1-ide); bis(chloropalladiumylium)

• ChemBase ID: 143209
• Molecular Formular: C18H18Cl2Pd2
• Molecular Mass: 518.08152
• Monoisotopic Mass: 515.88552794
• SMILES: [CH2-]/C=C/c1ccccc1.[CH2-]/C=C/c1ccccc1.Cl[Pd+].Cl[Pd+]
• Canonical SMILES: [CH2-]/C=C/c1ccccc1.[CH2-]/C=C/c1ccccc1.[Pd+]Cl.[Pd+]Cl
• InChI: InChI=1S/2C9H9.2ClH.2Pd/c2*1-2-6-9-7-4-3-5-8-9;;;;/h2*2-8H,1H2;2*1H;;/q2*-1;;;2*+2/p-2/b2*6-2+
• InChIKey: PHDNDSSMEIRHSI-LVDNZMOCSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis((2E)-3-phenylprop-2-en-1-ide); bis(chloropalladiumylium)
• IUPAC Traditional name: bis((2E)-3-phenylprop-2-en-1-ide); bis(chloropalladiumylium)
• Synonyms: Bis[cinnamyl palladium(II) chloride]; Palladium(1-phenylallyl)chloride dimer; [(Cinnamyl)PdCl]2; [Pd(1-phenylallyl)Cl]2; Palladium(π-cinnamyl) chloride dimer; [(肉桂基)PdCl]2; [Pd(1-苯基烯丙基)Cl]2; 双[肉桂基氯化钯(II)]; 氯化钯(1-苯基烯丙基)二聚物; 氯化钯(π-肉桂基)二聚物

Database IDs

• CAS Number: 12131-44-1
• MDL Number: MFCD16621470
• PubChem SID: 162237430
• PubChem CID: 71310897

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -0.37842202
• LogD (pH = 7.4): -0.37842202
• Log P: 3.096583
• Molar Refractivity: 40.3256 cm^3
• Polarizability: 15.76294 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 218-220 °C

Safety Information

• European Hazard Symbols: Toxic (T)
• German water hazard class: 3
• Risk Statements: 23-43
• Safety Statements: 36/37-45
• GHS Pictograms: GHS05; GHS06; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H315-H318-H331-H334
• GHS Precautionary statements: P261-P280-P305 + P351 + P338-P311

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C18H18Cl2Pd2

DETAILS

Sigma Aldrich - 720526

Packaging
1 g in glass bottle