2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate

• ChemBase编号: 95318
• 分子式: C14H6ClF3N2O6
• 平均质量: 390.6554496
• 单一同位素质量: 389.98664826
• SMILES: [N+](=O)(c1cc(ccc1OC(=O)c1ccc(c(c1)[N+](=O)[O-])Cl)C(F)(F)F)[O-]
• Canonical SMILES: O=C(c1ccc(c(c1)[N+](=O)[O-])Cl)Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C14H6ClF3N2O6/c15-9-3-1-7(5-10(9)19(22)23)13(21)26-12-4-2-8(14(16,17)18)6-11(12)20(24)25/h1-6H
• InChIKey: LCFHOISAQHBTNI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate
• IUPAC传统名: 2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate
• 别名: 2-nitro-4-(trifluoromethyl)phenyl 4-chloro-3-nitrobenzoate

登记号

• MDL号: MFCD00117059
• PubChem SID: 162081968
• PubChem CID: 2779562

理论计算性质

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.996543
• LogD (pH = 7.4): 4.996543
• Log P: 4.996543
• 摩尔折射率: 83.2888 cm^3
• 极化性: 29.796755 Å^3
• 极化表面积: 117.94 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true