4-(3,4-dichlorophenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine

• ChemBase编号: 28379
• 分子式: C11H7Cl2F3N4
• 平均质量: 323.1012896
• 单一同位素质量: 321.99998626
• SMILES: C(c1nc(nc(c1)c1cc(c(cc1)Cl)Cl)NN)(F)(F)F
• Canonical SMILES: NNc1nc(cc(n1)C(F)(F)F)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C11H7Cl2F3N4/c12-6-2-1-5(3-7(6)13)8-4-9(11(14,15)16)19-10(18-8)20-17/h1-4H,17H2,(H,18,19,20)
• InChIKey: OCIWSXCVJKIAKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(3,4-dichlorophenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• IUPAC传统名: 4-(3,4-dichlorophenyl)-2-hydrazinyl-6-(trifluoromethyl)pyrimidine
• 别名: 4-(3,4-Dichlorophenyl)-2-hydrazino-6-(trifluoromethyl)pyrimidine

登记号

• MDL号: MFCD05861712
• PubChem SID: 160991686
• PubChem CID: 7018677

理论计算性质

• Acid pKa: 15.019049
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 4.5954185
• LogD (pH = 7.4): 4.6147537
• Log P: 4.625028
• 摩尔折射率: 72.3505 cm^3
• 极化性: 27.040873 Å^3
• 极化表面积: 63.83 Å^2
• 可自由旋转的化学键: 3
• 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