2-methyl-6-(trifluoromethyl)pyrimidin-4-ol

• ChemBase编号: 66539
• 分子式: C6H5F3N2O
• 平均质量: 178.1119096
• 单一同位素质量: 178.03539745
• SMILES: c1(nc(cc(n1)C(F)(F)F)O)C
• Canonical SMILES: Oc1nc(C)nc(c1)C(F)(F)F
• InChI: InChI=1S/C6H5F3N2O/c1-3-10-4(6(7,8)9)2-5(12)11-3/h2H,1H3,(H,10,11,12)
• InChIKey: DBDRDWKBAGNHHS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• IUPAC传统名: 2-methyl-6-(trifluoromethyl)pyrimidin-4-ol
• 别名: 2-methyl-6-trifluoromethyl-pyrimidin-4-ol; 4-HYDROXY-2-METHYL-6-TRIFLUOROMETHYLPYRIMIDINE; 2-Methyl-6-(trifluoromethyl)pyrimidin-4-ol

登记号

• CAS号: 2836-44-4
• PubChem SID: 162032277
• PubChem CID: 233901

理论计算性质

• Acid pKa: 11.620427
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1670835
• LogD (pH = 7.4): 2.1670587
• Log P: 2.1670842
• 摩尔折射率: 35.2428 cm^3
• 极化性: 12.416503 Å^3
• 极化表面积: 46.01 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 95+%; 97%; 98%