2-(chloromethyl)-4-methyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 803882
• 分子式: C7H6ClF3N2
• 平均质量: 210.5841496
• 单一同位素质量: 210.01716054
• SMILES: c1c(nc(nc1C(F)(F)F)CCl)C
• Canonical SMILES: ClCc1nc(C)cc(n1)C(F)(F)F
• InChI: InChI=1S/C7H6ClF3N2/c1-4-2-5(7(9,10)11)13-6(3-8)12-4/h2H,3H2,1H3
• InChIKey: AWLKASJLKLQGLY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(chloromethyl)-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-(chloromethyl)-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-(CHLOROMETHYL)-4-METHYL-6-(TRIFLUOROMETHYL)PYRIMIDINE

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.598061
• LogD (pH = 7.4): 2.598068
• Log P: 2.598068
• 摩尔折射率: 42.2931 cm^3
• 极化性: 15.4121685 Å^3
• 极化表面积: 25.78 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%