1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridin-1-ium bromide

• ChemBase编号: 95808
• 分子式: C12H9BrClF3N2
• 平均质量: 353.5654696
• 单一同位素质量: 351.95897264
• SMILES: [n+]1(ccccc1)Cc1c(cc(cn1)C(F)(F)F)Cl.[Br-]
• Canonical SMILES: Clc1cc(cnc1C[n+]1ccccc1)C(F)(F)F.[Br-]
• InChI: InChI=1S/C12H9ClF3N2.BrH/c13-10-6-9(12(14,15)16)7-17-11(10)8-18-4-2-1-3-5-18;/h1-7H,8H2;1H/q+1;/p-1
• InChIKey: HQPJANLKDTVXHG-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridin-1-ium bromide
• IUPAC传统名: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridin-1-ium bromide
• 别名: 1-{[3-chloro-5-(trifluoromethyl)pyridin-2-yl]methyl}pyridinium bromide

登记号

• MDL号: MFCD01570221
• PubChem SID: 162082457
• PubChem CID: 2780434

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -1.1176295
• LogD (pH = 7.4): -1.1176293
• Log P: -1.1176293
• 摩尔折射率: 62.7685 cm^3
• 极化性: 23.191885 Å^3
• 极化表面积: 16.77 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true