3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate

• ChemBase编号: 95307
• 分子式: C16H9ClF6O2
• 平均质量: 382.6848792
• 单一同位素质量: 382.01952653
• SMILES: O(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(=O)c1ccc(cc1)CCl
• Canonical SMILES: ClCc1ccc(cc1)C(=O)Oc1cc(cc(c1)C(F)(F)F)C(F)(F)F
• InChI: InChI=1S/C16H9ClF6O2/c17-8-9-1-3-10(4-2-9)14(24)25-13-6-11(15(18,19)20)5-12(7-13)16(21,22)23/h1-7H,8H2
• InChIKey: GFRLSZQYPWXVHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate
• IUPAC传统名: 3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate
• 别名: 3,5-bis(trifluoromethyl)phenyl 4-(chloromethyl)benzoate

登记号

• MDL号: MFCD00116749
• PubChem SID: 162081957
• PubChem CID: 2779544

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.97762
• LogD (pH = 7.4): 5.97762
• Log P: 5.97762
• 摩尔折射率: 79.6752 cm^3
• 极化性: 28.767977 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false