[4-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate

• ChemBase编号: 96504
• 分子式: C13H15F3O2
• 平均质量: 260.2522096
• 单一同位素质量: 260.10241438
• SMILES: O(C(=O)C(C)(C)C)Cc1ccc(cc1)C(F)(F)F
• Canonical SMILES: O=C(C(C)(C)C)OCc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C13H15F3O2/c1-12(2,3)11(17)18-8-9-4-6-10(7-5-9)13(14,15)16/h4-7H,8H2,1-3H3
• InChIKey: CYLJUQRCUPNCST-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
• IUPAC传统名: [4-(trifluoromethyl)phenyl]methyl 2,2-dimethylpropanoate
• 别名: 4-(trifluoromethyl)benzyl pivalate

登记号

• MDL号: MFCD00275573
• PubChem SID: 162083153
• PubChem CID: 2781618

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 4.324406
• LogD (pH = 7.4): 4.324406
• Log P: 4.324406
• 摩尔折射率: 61.7015 cm^3
• 极化性: 23.246822 Å^3
• 极化表面积: 26.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true