2-[2-(chloromethyl)phenyl]ethyl 4-(trifluoromethyl)benzoate

• ChemBase编号: 96194
• 分子式: C17H14ClF3O2
• 平均质量: 342.7400696
• 单一同位素质量: 342.06344203
• SMILES: O=C(c1ccc(cc1)C(F)(F)F)OCCc1c(cccc1)CCl
• Canonical SMILES: ClCc1ccccc1CCOC(=O)c1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C17H14ClF3O2/c18-11-14-4-2-1-3-12(14)9-10-23-16(22)13-5-7-15(8-6-13)17(19,20)21/h1-8H,9-11H2
• InChIKey: UTSHVNBWNFODDN-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD01570872
• PubChem SID: 162082843
• PubChem CID: 2781112

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 5.4549475
• LogD (pH = 7.4): 5.4549475
• Log P: 5.4549475
• 摩尔折射率: 83.2915 cm^3
• 极化性: 30.935154 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false