3,4,5-trifluorophenyl 4-iodobenzoate

• ChemBase编号: 94415
• 分子式: C13H6F3IO2
• 平均质量: 378.0852196
• 单一同位素质量: 377.93646209
• SMILES: O(c1cc(c(c(c1)F)F)F)C(=O)c1ccc(cc1)I
• Canonical SMILES: Ic1ccc(cc1)C(=O)Oc1cc(F)c(c(c1)F)F
• InChI: InChI=1S/C13H6F3IO2/c14-10-5-9(6-11(15)12(10)16)19-13(18)7-1-3-8(17)4-2-7/h1-6H
• InChIKey: LGGHSNKLIOHNME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,4,5-trifluorophenyl 4-iodobenzoate
• IUPAC传统名: 3,4,5-trifluorophenyl 4-iodobenzoate
• 别名: 4-Iodophenyl 3,4,5-trifluorobenzoate

登记号

• MDL号: MFCD09258927
• PubChem SID: 162081069
• PubChem CID: 26985099

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.9917316
• LogD (pH = 7.4): 4.9917316
• Log P: 4.9917316
• 摩尔折射率: 71.8726 cm^3
• 极化性: 27.105854 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true