tris(2-cyanoethyl)[(3,5-dicyanophenyl)methyl]phosphanium bromide

• ChemBase编号: 80943
• 分子式: C18H17BrN5P
• 平均质量: 414.238841
• 单一同位素质量: 413.0404942
• SMILES: N#Cc1cc(cc(c1)C#N)C[P+](CCC#N)(CCC#N)CCC#N.[Br-]
• Canonical SMILES: N#CCC[P+](Cc1cc(C#N)cc(c1)C#N)(CCC#N)CCC#N.[Br-]
• InChI: InChI=1S/C18H17N5P.BrH/c19-4-1-7-24(8-2-5-20,9-3-6-21)15-18-11-16(13-22)10-17(12-18)14-23;/h10-12H,1-3,7-9,15H2;1H/q+1;/p-1
• InChIKey: FVFWUKPNJYLYJB-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: tris(2-cyanoethyl)[(3,5-dicyanophenyl)methyl]phosphanium bromide
• IUPAC传统名: tris(2-cyanoethyl)[(3,5-dicyanophenyl)methyl]phosphanium bromide
• 别名: tris(2-cyanoethyl)(3,5-dicyanobenzyl)phosphonium bromide

登记号

• MDL号: MFCD01566070
• PubChem SID: 162068062
• PubChem CID: 2776769

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.0320836
• LogD (pH = 7.4): 1.0320836
• Log P: 1.0320836
• 摩尔折射率: 92.9389 cm^3
• 极化性: 35.015858 Å^3
• 极化表面积: 118.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true