1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine

• ChemBase编号: 95627
• 分子式: C8H7F3N4O4
• 平均质量: 280.1607896
• 单一同位素质量: 280.04193938
• SMILES: [N+](=O)(c1c(c(cc(c1)C(F)(F)F)[N+](=O)[O-])N(N)C)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(cc(c1N(N)C)[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C8H7F3N4O4/c1-13(12)7-5(14(16)17)2-4(8(9,10)11)3-6(7)15(18)19/h2-3H,12H2,1H3
• InChIKey: YHMPPBDUKOFCAF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine
• IUPAC传统名: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine
• 别名: 1-[2,6-dinitro-4-(trifluoromethyl)phenyl]-1-methylhydrazine

登记号

• MDL号: MFCD01935181
• PubChem SID: 162082276
• PubChem CID: 2780128

理论计算性质

• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.116771
• LogD (pH = 7.4): 2.1689143
• Log P: 2.1696215
• 摩尔折射率: 70.1931 cm^3
• 极化性: 20.182713 Å^3
• 极化表面积: 120.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true