[(2-chloro-6-fluorophenyl)methyl](methyl)diphenylphosphanium chloride

• ChemBase编号: 96493
• 分子式: C20H18Cl2FP
• 平均质量: 379.2350842
• 单一同位素质量: 378.05072079
• SMILES: [P+](c1ccccc1)(c1ccccc1)(Cc1c(cccc1F)Cl)C.[Cl-]
• Canonical SMILES: Fc1cccc(c1C[P+](c1ccccc1)(c1ccccc1)C)Cl.[Cl-]
• InChI: InChI=1S/C20H18ClFP.ClH/c1-23(16-9-4-2-5-10-16,17-11-6-3-7-12-17)15-18-19(21)13-8-14-20(18)22;/h2-14H,15H2,1H3;1H/q+1;/p-1
• InChIKey: IMOBJSWCKMIBNH-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: [(2-chloro-6-fluorophenyl)methyl](methyl)diphenylphosphanium chloride
• IUPAC传统名: [(2-chloro-6-fluorophenyl)methyl](methyl)diphenylphosphanium chloride
• 别名: (2-chloro-6-fluorobenzyl)(methyl)diphenylphosphonium chloride

登记号

• MDL号: MFCD00221006
• PubChem SID: 162083142
• PubChem CID: 2781600

理论计算性质

• Acid pKa: 16.116798
• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 5.752386
• LogD (pH = 7.4): 5.752386
• Log P: 5.752386
• 摩尔折射率: 96.9298 cm^3
• 极化性: 37.70714 Å^3
• 极化表面积: 0.0 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: false