ethyl 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carboxylate

• ChemBase编号: 803457
• 分子式: C11H9F3N2O2
• 平均质量: 258.1965696
• 单一同位素质量: 258.0616122
• SMILES: c12[nH]c(nc1cc(cc2)C(F)(F)F)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2c([nH]1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C11H9F3N2O2/c1-2-18-10(17)9-15-7-4-3-6(11(12,13)14)5-8(7)16-9/h3-5H,2H2,1H3,(H,15,16)
• InChIKey: ZECWNQFHVWKQMT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carboxylate
• IUPAC传统名: ethyl 5-(trifluoromethyl)-1H-1,3-benzodiazole-2-carboxylate
• 别名: ETHYL 5-(TRIFLUOROMETHYL)-1H-BENZIMIDAZOLE-2-CARBOXYLATE

理论计算性质

• Acid pKa: 7.60726
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.6720784
• LogD (pH = 7.4): 2.4973571
• Log P: 2.6751823
• 摩尔折射率: 57.1933 cm^3
• 极化性: 22.078737 Å^3
• 极化表面积: 54.98 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%