methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

• ChemBase编号: 284720
• 分子式: C12H12F3NO4
• 平均质量: 291.2231896
• 单一同位素质量: 291.07184253
• SMILES: C(=O)(Nc1cc(C(=O)OC)ccc1C)OCC(F)(F)F
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)OCC(F)(F)F)C
• InChI: InChI=1S/C12H12F3NO4/c1-7-3-4-8(10(17)19-2)5-9(7)16-11(18)20-6-12(13,14)15/h3-5H,6H2,1-2H3,(H,16,18)
• InChIKey: GJCIACULLPVASI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate
• 别名: methyl 4-methyl-3-{[(2,2,2-trifluoroethoxy)carbonyl]amino}benzoate

登记号

• MDL号: MFCD20502240
• PubChem SID: 180670251
• PubChem CID: 53619596

理论计算性质

• Acid pKa: 12.910962
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.3022418
• LogD (pH = 7.4): 3.3022406
• Log P: 3.3022418
• 摩尔折射率: 65.0612 cm^3
• 极化性: 23.497326 Å^3
• 极化表面积: 64.63 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 121 - 123°C
• 疏水性(logP): 2.695

产品相关信息

• 纯度: 95%