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

• ChemBase编号: 295066
• 分子式: C19H33ClNPPd
• 平均质量: 448.318781
• 单一同位素质量: 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

名称和登记号

名称

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

登记号

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

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -0.5378626
• LogD (pH = 7.4): 0.65356666
• Log P: 2.9363
• 摩尔折射率: 82.9269 cm^3
• 极化性: 33.04992 Å^3
• 极化表面积: 12.03 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Solid

安全信息

• TSCA收录: 否