4-fluorophenyl 3-(trifluoromethyl)benzoate

• ChemBase编号: 95297
• 分子式: C14H8F4O2
• 平均质量: 284.2057328
• 单一同位素质量: 284.04604238
• SMILES: O(c1ccc(cc1)F)C(=O)c1cc(ccc1)C(F)(F)F
• Canonical SMILES: Fc1ccc(cc1)OC(=O)c1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C14H8F4O2/c15-11-4-6-12(7-5-11)20-13(19)9-2-1-3-10(8-9)14(16,17)18/h1-8H
• InChIKey: FDOAXLUDEAKGGJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluorophenyl 3-(trifluoromethyl)benzoate
• IUPAC传统名: 4-fluorophenyl 3-(trifluoromethyl)benzoate
• 别名: 4-fluorophenyl 3-(trifluoromethyl)benzoate

登记号

• MDL号: MFCD00275712
• PubChem SID: 162081947
• PubChem CID: 2779530

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.6552315
• LogD (pH = 7.4): 4.6552315
• Log P: 4.6552315
• 摩尔折射率: 64.051 cm^3
• 极化性: 23.389732 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true