[(5-chloro-1-benzothiophen-3-yl)methyl]triphenylphosphanium bromide

• ChemBase编号: 83211
• 分子式: C27H21BrClPS
• 平均质量: 523.851401
• 单一同位素质量: 521.99734798
• SMILES: [P+](c1ccccc1)(c1ccccc1)(c1ccccc1)Cc1csc2c1cc(cc2)Cl.[Br-]
• Canonical SMILES: Clc1ccc2c(c1)c(cs2)C[P+](c1ccccc1)(c1ccccc1)c1ccccc1.[Br-]
• InChI: InChI=1S/C27H21ClPS.BrH/c28-22-16-17-27-26(18-22)21(20-30-27)19-29(23-10-4-1-5-11-23,24-12-6-2-7-13-24)25-14-8-3-9-15-25;/h1-18,20H,19H2;1H/q+1;/p-1
• InChIKey: IOZBXXDJAXBEBU-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(5-chloro-1-benzothiophen-3-yl)methyl]triphenylphosphanium bromide
• IUPAC传统名: [(5-chloro-1-benzothiophen-3-yl)methyl]triphenylphosphanium bromide
• 别名: [(5-chlorobenzo[b]thiophen-3-yl)methyl](triphenyl)phosphonium bromide

登记号

• CAS号: 175203-96-0
• MDL号: MFCD00052982
• PubChem SID: 162070330
• PubChem CID: 2779868

理论计算性质

• Acid pKa: 16.918785
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 7.8323336
• LogD (pH = 7.4): 7.8323336
• Log P: 7.8323336
• 摩尔折射率: 129.9787 cm^3
• 极化性: 52.01539 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: false