chloro(prop-2-en-1-yl)palladium; {[4-(di-tert-butylphosphanyl)phenyl]methyl}(methyl)amine

• ChemBase ID: 295066
• Molecular Formular: C19H33ClNPPd
• Molecular Mass: 448.318781
• Monoisotopic Mass: 447.10740037
• SMILES: CC(C)(C)P(c1ccc(cc1)CNC)C(C)(C)C.[Pd](Cl)CC=C
• Canonical SMILES: CNCc1ccc(cc1)P(C(C)(C)C)C(C)(C)C.Cl[Pd]CC=C
• InChI: InChI=1S/C16H28NP.C3H5.ClH.Pd/c1-15(2,3)18(16(4,5)6)14-10-8-13(9-11-14)12-17-7;1-3-2;;/h8-11,17H,12H2,1-7H3;3H,1-2H2;1H;/q;;;+1/p-1
• InChIKey: HBUNDYBXYAPGJY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: chloro(prop-2-en-1-yl)palladium; {[4-(di-tert-butylphosphanyl)phenyl]methyl}(methyl)amine
• IUPAC Traditional name: chloro(prop-2-en-1-yl)palladium; {[4-(di-tert-butylphosphanyl)phenyl]methyl}(methyl)amine
• Synonyms: PdClAllyl(Amphos); Allyl(chloro)[di-tert-butyl(4-dimethylaminophenyl)phosphine]palladium(II)

Database IDs

• CAS Number: 1235509-04-2
• PubChem SID: 180680597
• PubChem CID: 73994976

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.5378626
• LogD (pH = 7.4): 0.65356666
• Log P: 2.9363
• Molar Refractivity: 82.9269 cm^3
• Polarizability: 33.04992 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Solid

Safety Information

• TSCA Listed: 否