[4-(2H3)methyl(4,5,5,5-2H4)pentyl]triphenylphosphanium bromide

• ChemBase编号: 171809
• 分子式: C24H28BrP
• 平均质量: 427.356881
• 单一同位素质量: 426.11119953
• SMILES: C(CC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C.[Br-]
• Canonical SMILES: CC(CCC[P+](c1ccccc1)(c1ccccc1)c1ccccc1)C.[Br-]
• InChI: InChI=1S/C24H28P.BrH/c1-21(2)13-12-20-25(22-14-6-3-7-15-22,23-16-8-4-9-17-23)24-18-10-5-11-19-24;/h3-11,14-19,21H,12-13,20H2,1-2H3;1H/q+1;/p-1
• InChIKey: WZVQDUYONNRCAP-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [4-(^2H₃)methyl(4,5,5,5-^2H₄)pentyl]triphenylphosphanium bromide
• IUPAC传统名: [4-(^2H₃)methyl(4,5,5,5-^2H₄)pentyl]triphenylphosphanium bromide
• 别名: (4-Methylpentyl)triphenyl-phosphonium-d7 Bromide; (4-Methylpentyl)triphenylphosphonium-d7 Bromide; Isohexyltriphenylphosphonium-d7 Bromide

登记号

• PubChem SID: 164227719
• PubChem CID: 71749565

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 6.6832776
• LogD (pH = 7.4): 6.6832776
• Log P: 6.6832776
• 摩尔折射率: 110.2444 cm^3
• 极化性: 43.66885 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: Dichloromethane

详细说明

Toronto Research Chemicals - I819622

labelled Wittig reagent.

参考文献

• Tsuchida, K., et al.: J. Med. Chem., 49, 80 (2006)