4-[2,4-bis(trifluoromethyl)phenyl]-2-chloropyridine

• ChemBase编号: 797650
• 分子式: C13H6ClF6N
• 平均质量: 325.6368592
• 单一同位素质量: 325.0092962
• SMILES: n1c(cc(cc1)c1c(cc(cc1)C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1nccc(c1)c1ccc(cc1C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C13H6ClF6N/c14-11-5-7(3-4-21-11)9-2-1-8(12(15,16)17)6-10(9)13(18,19)20/h1-6H
• InChIKey: SPEVYPUGXRHGPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2,4-bis(trifluoromethyl)phenyl]-2-chloropyridine
• IUPAC传统名: 4-[2,4-bis(trifluoromethyl)phenyl]-2-chloropyridine
• 别名: 4-(2,4-Bis(trifluoroMethyl)phenyl)-2-chloropyridine

登记号

• CAS号: 1333319-73-5

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.9827085
• LogD (pH = 7.4): 4.9827175
• Log P: 4.9827175
• 摩尔折射率: 66.8508 cm^3
• 极化性: 24.728533 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%