methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate

• ChemBase编号: 40216
• 分子式: C14H12F3N3O4
• 平均质量: 343.2579896
• 单一同位素质量: 343.07799054
• SMILES: c1(c(nnn1c1cc(C(F)(F)F)ccc1)C(=O)OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(nnn1c1cccc(c1)C(F)(F)F)C(=O)OC
• InChI: InChI=1S/C14H12F3N3O4/c1-23-11(21)7-10-12(13(22)24-2)18-19-20(10)9-5-3-4-8(6-9)14(15,16)17/h3-6H,7H2,1-2H3
• InChIKey: IRRFBYHQQIBZIJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate
• IUPAC传统名: methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1,2,3-triazole-4-carboxylate
• 别名: methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate; Methyl 5-(2-methoxy-2-oxoethyl)-1-[3-(trifluoro-methyl)phenyl]-1H-1,2,3-triazole-4-carboxylate; Methyl 5-(methoxycarbonylmethyl)-1-[3-(trifluoromethyl)phenyl]-1H-1,2,3-triazole-4-carboxylate 97%

登记号

• MDL号: MFCD00138717
• PubChem SID: 162044979
• PubChem CID: 2775431

理论计算性质

• Acid pKa: 18.539696
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4490077
• LogD (pH = 7.4): 2.4490077
• Log P: 2.4490077
• 摩尔折射率: 76.3579 cm^3
• 极化性: 28.595015 Å^3
• 极化表面积: 83.31 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 46 - 48 °C; 46-48°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%