2-chloro-4,6-bis(trifluoromethyl)pyridine

• ChemBase编号: 815864
• 分子式: C7H2ClF6N
• 平均质量: 249.5408992
• 单一同位素质量: 248.97799607
• SMILES: n1c(cc(cc1C(F)(F)F)C(F)(F)F)Cl
• Canonical SMILES: Clc1cc(cc(n1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C7H2ClF6N/c8-5-2-3(6(9,10)11)1-4(15-5)7(12,13)14/h1-2H
• InChIKey: PZJLRLKOOIIRNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4,6-bis(trifluoromethyl)pyridine
• IUPAC传统名: 2-chloro-4,6-bis(trifluoromethyl)pyridine
• 别名: 2-CHLORO-4,6-BIS(TRIFLUOROMETHYL)PYRIDINE

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.7213426
• LogD (pH = 7.4): 3.7213426
• Log P: 3.7213426
• 摩尔折射率: 41.3426 cm^3
• 极化性: 14.574415 Å^3
• 极化表面积: 12.89 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%