3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine

• ChemBase编号: 95562
• 分子式: C12H6ClF3N2O3
• 平均质量: 318.6358496
• 单一同位素质量: 318.0019044
• SMILES: [N+](=O)(c1c(cc(c(c1)C(F)(F)F)Cl)Oc1cccnc1)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(c(cc1Oc1cccnc1)Cl)C(F)(F)F
• InChI: InChI=1S/C12H6ClF3N2O3/c13-9-5-11(21-7-2-1-3-17-6-7)10(18(19)20)4-8(9)12(14,15)16/h1-6H
• InChIKey: ODRJICASRBFRPR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine
• IUPAC传统名: 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine
• 别名: 3-[5-chloro-2-nitro-4-(trifluoromethyl)phenoxy]pyridine

登记号

• MDL号: MFCD00119567
• PubChem SID: 162082211
• PubChem CID: 2779990

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.631862
• LogD (pH = 7.4): 3.6771214
• Log P: 3.677738
• 摩尔折射率: 68.2451 cm^3
• 极化性: 24.951794 Å^3
• 极化表面积: 67.94 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true