2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate

• ChemBase编号: 95311
• 分子式: C21H13ClF3NO5
• 平均质量: 451.7798296
• 单一同位素质量: 451.04343486
• SMILES: [N+](=O)(c1c(ccc(c1)C(F)(F)F)Oc1c(cccc1)OC(=O)c1ccc(cc1)CCl)[O-]
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Oc1ccccc1Oc1ccc(cc1[N+](=O)[O-])C(F)(F)F
• InChI: InChI=1S/C21H13ClF3NO5/c22-12-13-5-7-14(8-6-13)20(27)31-19-4-2-1-3-18(19)30-17-10-9-15(21(23,24)25)11-16(17)26(28)29/h1-11H,12H2
• InChIKey: JFMLBJAVLIIHQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate
• IUPAC传统名: 2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate
• 别名: 2-[2-nitro-4-(trifluoromethyl)phenoxy]phenyl 4-(chloromethyl)benzoate

登记号

• MDL号: MFCD00116766
• PubChem SID: 162081961
• PubChem CID: 2779551

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 6.5400434
• LogD (pH = 7.4): 6.5400434
• Log P: 6.5400434
• 摩尔折射率: 107.267 cm^3
• 极化性: 39.563145 Å^3
• 极化表面积: 81.35 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false