2,2,2-trifluoroethyl 1-methyl-1H-imidazole-2-carboxylate

• ChemBase编号: 273842
• 分子式: C7H7F3N2O2
• 平均质量: 208.1378896
• 单一同位素质量: 208.04596213
• SMILES: c1(n(ccn1)C)C(=O)OCC(F)(F)F
• Canonical SMILES: O=C(c1nccn1C)OCC(F)(F)F
• InChI: InChI=1S/C7H7F3N2O2/c1-12-3-2-11-5(12)6(13)14-4-7(8,9)10/h2-3H,4H2,1H3
• InChIKey: BAQUXLNZMWDXLK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,2-trifluoroethyl 1-methyl-1H-imidazole-2-carboxylate
• IUPAC传统名: 2,2,2-trifluoroethyl 1-methylimidazole-2-carboxylate
• 别名: 2,2,2-trifluoroethyl 1-methyl-1H-imidazole-2-carboxylate

登记号

• MDL号: MFCD18785564
• PubChem SID: 164329752
• PubChem CID: 52908347

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.212539
• LogD (pH = 7.4): 1.2145443
• Log P: 1.2145699
• 摩尔折射率: 40.8621 cm^3
• 极化性: 14.905985 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 83 - 85°C
• 疏水性(logP): -0.046

产品相关信息

• 纯度: 95%