chloro(prop-2-en-1-yl)palladium; di-tert-butyl(2,2-dimethylpropyl)phosphane

• ChemBase ID: 295067
• Molecular Formular: C16H34ClPPd
• Molecular Mass: 399.287921
• Monoisotopic Mass: 398.1121514
• SMILES: C=CC[Pd]Cl.P(C(C)(C)C)(C(C)(C)C)CC(C)(C)C
• Canonical SMILES: CC(CP(C(C)(C)C)C(C)(C)C)(C)C.Cl[Pd]CC=C
• InChI: InChI=1S/C13H29P.C3H5.ClH.Pd/c1-11(2,3)10-14(12(4,5)6)13(7,8)9;1-3-2;;/h10H2,1-9H3;3H,1-2H2;1H;/q;;;+1/p-1
• InChIKey: VHJTWXOHVCZETL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(prop-2-en-1-yl)palladium; di-tert-butyl(2,2-dimethylpropyl)phosphane
• IUPAC Traditional name: chloro(prop-2-en-1-yl)palladium; di-tert-butyl(2,2-dimethylpropyl)phosphane
• Synonyms: PdClAllyl(dtbnp); Allyl[di-(tert-butyl)neopentylphosphine]palladium(II) chloride; Allyl(chloro)(di-tert-butylneopentylphosphine)palladium(II)

Database IDs

• CAS Number: 1246775-56-3
• PubChem SID: 180680598
• PubChem CID: 73994978

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 3.1604834
• LogD (pH = 7.4): 3.1620839
• Log P: 3.6943
• Molar Refractivity: 72.7553 cm^3
• Polarizability: 27.437023 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Crystalline solid

Safety Information

• European Hazard Symbols: X
• Risk Statements: 63
• Safety Statements: 36/37-60
• TSCA Listed: 否
• GHS Pictograms: GHS08
• GHS Hazard statements: H361
• GHS Precautionary statements: P281-P201-P202-P308+P313-P405-P501

Product Information

• Purity: may cont. up to ca 5% toluene