{1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}(chloro)prop-2-en-1-ylpalladium

• ChemBase编号: 143529
• 分子式: C30H43ClN2Pd
• 平均质量: 573.54882
• 单一同位素质量: 572.21496307
• SMILES: CC(C)c1cccc(c1N1CCN(/C/1=[Pd](\CC=C)/Cl)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: C=CC/[Pd](=C/1\N(CCN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)/Cl
• InChI: InChI=1S/C27H38N2.C3H5.ClH.Pd/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;1-3-2;;/h9-14,18-21H,15-16H2,1-8H3;3H,1-2H2;1H;/q;;;+1/p-1
• InChIKey: XTJGKVQARBPTDD-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: {1,3-bis[2,6-bis(propan-2-yl)phenyl]imidazolidin-2-ylidene}(chloro)prop-2-en-1-ylpalladium
• IUPAC传统名: [1,3-bis(2,6-diisopropylphenyl)imidazolidin-2-ylidene](chloro)prop-2-en-1-ylpalladium
• 别名: (SIPr)Pd(allyl)Cl; Allylchloro-[1,3-bis-(2,6-diisopropylphenyl)-2-imidazolidinylidene]palladium(II); CX 23; Allyl[1,3-bis(2,6-diisopropylphenyl)-2-imidazolidinylidene]chloropalladium(II)

登记号

• CAS号: 478980-01-7
• MDL号: MFCD07782017

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 10.926627
• LogD (pH = 7.4): 11.197479
• Log P: 11.2023
• 摩尔折射率: 148.925 cm^3
• 极化性: 60.399105 Å^3
• 极化表面积: 6.48 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 206-210 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C30H43ClN2Pd

详细说明

Sigma Aldrich - 725447

包装
1 g in glass bottle
250 mg in glass bottle
Legal Information
Sold in cooperation with Umicore for research purposes only. US Patent 6,316,380 and foreign equivalents apply.