(2Z)-but-2-ene; tri-tert-butyl(chloropalladiumylidene)-λ5-phosphane

• ChemBase ID: 295073
• Molecular Formular: C16H35ClPPd
• Molecular Mass: 400.295861
• Monoisotopic Mass: 399.11997643
• SMILES: CC(C)([P+](C(C)(C)C)(C(C)(C)C)[Pd-]Cl)C.C(=C\C)\C
• Canonical SMILES: Cl[Pd-][P+](C(C)(C)C)(C(C)(C)C)C(C)(C)C.C/C=C\C
• InChI: InChI=1S/C12H27P.C4H8.ClH.Pd/c1-10(2,3)13(11(4,5)6)12(7,8)9;1-3-4-2;;/h1-9H3;3-4H,1-2H3;1H;/q;;;+1/p-1/b;4-3-
• InChIKey: VBWLIWTWBUHPTO-MECAPONASA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: (2Z)-but-2-ene; tri-tert-butyl(chloropalladiumylidene)-λ^5-phosphane
• IUPAC Traditional name: cis-2-butene; tri-tert-butyl(chloropalladiumylidene)-λ^5-phosphane
• Synonyms: PdCl(crotyl)(PtBu3); Chloro(crotyl)(tri-tert-butylphosphine)palladium(II)

Database IDs

• CAS Number: 1334497-00-5
• PubChem SID: 180680604
• PubChem CID: 0

CALCULATED PROPERTIES

• Molar Refractivity: 70.1738 cm^3
• Polarizability: 32.1032 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 1.2723
• LogD (pH = 7.4): 1.2723
• Log P: 1.2723

PROPERTIES

Physical Property

• Apperance: Solid

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37-60
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501