triphenyl[(E)-2-(triphenylphosphaniumyl)ethenyl]phosphanium dibromide

• ChemBase编号: 301876
• 分子式: C38H32Br2P2
• 平均质量: 710.416202
• 单一同位素质量: 708.03459828
• SMILES: c1ccc(cc1)[P+](/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• Canonical SMILES: c1ccc(cc1)[P+](c1ccccc1)(c1ccccc1)/C=C/[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-].[Br-]
• InChI: InChI=1S/C38H32P2.2BrH/c1-7-19-33(20-8-1)39(34-21-9-2-10-22-34,35-23-11-3-12-24-35)31-32-40(36-25-13-4-14-26-36,37-27-15-5-16-28-37)38-29-17-6-18-30-38;;/h1-32H;2*1H/q+2;;/p-2/b32-31+
• InChIKey: TVFYBHGFLHYJNV-GLDAUVFXSA-L

名称和登记号

名称

• IUPAC标准名: triphenyl[(E)-2-(triphenylphosphaniumyl)ethenyl]phosphanium dibromide
• IUPAC传统名: triphenyl[(E)-2-(triphenylphosphaniumyl)ethenyl]phosphanium dibromide
• 别名: 1,2-亚乙烯基双(三苯基溴化膦)单水合物; 1,2-Vinylenebis(triphenylphosphonium bromide) monohydrate

登记号

• CAS号: 54770-27-3
• EC号: 259-334-2
• MDL号: MFCD00040548
• Beilstein号: 3583793

理论计算性质

• Acid pKa: 17.832264
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 8.5896
• LogD (pH = 7.4): 8.5896
• Log P: 8.5896
• 摩尔折射率: 172.2346 cm^3
• 极化性: 67.90609 Å^3
• 极化表面积: 0.0 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: ca 236-250°C

安全信息

• 保存注意事项: Hygroscopic
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 98%

参考文献

• Conjugate addition of alcohols in the presence of triethylamine, followed by elimination and removal of the second phosphonium salt by base-induced cleavage, leads to vinyl ethers: Synthesis, 736 (1975). Similarly, other nucleophiles (e.g. phenols or thiols) can be used to replace one of the phosphonium groups by addition-elimination: Bull. Soc. Chim. Fr., 1421 (1974). With bifunctional nucleophiles, cyclization can occur to give an intermediate for the formylolefination of aldehydes by the Wittig reaction: Synthesis, 826 (1978):