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

• ChemBase编号: 249045
• 分子式: C6H4ClF3N2
• 平均质量: 196.5575696
• 单一同位素质量: 196.00151048
• SMILES: C(c1nc(nc(c1)C)Cl)(F)(F)F
• Canonical SMILES: Cc1nc(Cl)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H4ClF3N2/c1-3-2-4(6(8,9)10)12-5(7)11-3/h2H,1H3
• InChIKey: MHJYYMZHEQUQLJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-methyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 2-chloro-4-methyl-6-(trifluoromethyl)pyrimidine
• 别名: 2-chloro-4-methyl-6-(trifluoromethyl)pyrimidine

登记号

• CAS号: 241164-09-0
• MDL号: MFCD08690753
• PubChem SID: 164304955
• PubChem CID: 19846662

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.3533547
• LogD (pH = 7.4): 2.3533547
• Log P: 2.3533547
• 摩尔折射率: 38.4141 cm^3
• 极化性: 13.799903 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 1.863

产品相关信息

• 纯度: 95%; 95+%; 97%