2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline

• ChemBase编号: 136658
• 分子式: C28H40NP
• 平均质量: 421.597661
• 单一同位素质量: 421.28983692
• SMILES: CN(c1c(cccc1)P([C@@]12C[C@H]3C[C@@H](C1)C[C@@H](C2)C3)[C@@]12C[C@H]3C[C@@H](C1)C[C@H](C2)C3)C
• Canonical SMILES: CN(c1ccccc1P([C@]12C[C@@H]3C[C@@H](C2)C[C@@H](C1)C3)[C@]12C[C@H]3C[C@@H](C2)C[C@@H](C1)C3)C
• InChI: InChI=1S/C28H40NP/c1-29(2)25-5-3-4-6-26(25)30(27-13-19-7-20(14-27)9-21(8-19)15-27)28-16-22-10-23(17-28)12-24(11-22)18-28/h3-6,19-24H,7-18H2,1-2H3/t19-,20+,21-,22-,23+,24-,27-,28-
• InChIKey: MILNYLCUWRWYBI-XMCXLQRDSA-N

名称和登记号

名称

• IUPAC标准名: 2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline
• IUPAC传统名: 2-[bis(3R,5S,7s)-adamantan-1-ylphosphanyl]-N,N-dimethylaniline
• 别名: 2-(Di-1-adamantylphosphino)-N,N-dimethylaniline; 2-(Di-1-adamantylphosphino)dimethylaminobenzene; 2-[Bis(tricyclo[3.3.1.13,7]dec-1-yl)phosphino]-N,N-dimethylbenzeneamine; Me-Dalphos; Di(1-adamantyl)-2-dimethylaminophenylphosphine

登记号

• CAS号: 1219080-77-9
• MDL号: MFCD17018758
• PubChem SID: 162230928
• PubChem CID: 45278337

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.1723638
• LogD (pH = 7.4): 5.230045
• Log P: 5.4458
• 摩尔折射率: 127.7299 cm^3
• 极化性: 50.370964 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false

分子性质

理化性质

• 熔点: 237-242 °C
• 作为配体的用途: Buchwald-Hartwig Cross Coupling Reaction

产品相关信息

• 纯度: 98%
• Empirical Formula (Hill Notation): C28H40NP

详细说明

Sigma Aldrich - 751413

包装
1 g in glass bottle
250 mg in glass bottle