1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine

• ChemBase编号: 95616
• 分子式: C8H7ClF3N3O2
• 平均质量: 269.6082896
• 单一同位素质量: 269.01788882
• SMILES: [N+](=O)(c1cc(c(cc1N(N)C)Cl)C(F)(F)F)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1N(N)C)Cl)C(F)(F)F
• InChI: InChI=1S/C8H7ClF3N3O2/c1-14(13)6-3-5(9)4(8(10,11)12)2-7(6)15(16)17/h2-3H,13H2,1H3
• InChIKey: ROYKNMXCTQBHKS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine
• IUPAC传统名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine
• 别名: 1-[5-chloro-2-nitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine

登记号

• MDL号: MFCD01566159
• PubChem SID: 162082265
• PubChem CID: 2780095

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.7064428
• LogD (pH = 7.4): 2.8318243
• Log P: 2.8336818
• 摩尔折射率: 67.6732 cm^3
• 极化性: 20.035141 Å^3
• 极化表面积: 75.08 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true