pentafluorophenyl 1-methyl-1H-imidazole-4-carboxylate

• ChemBase编号: 97344
• 分子式: C11H5F5N2O2
• 平均质量: 292.161616
• 单一同位素质量: 292.02711851
• SMILES: Fc1c(c(c(c(c1F)OC(=O)c1cn(cn1)C)F)F)F
• Canonical SMILES: Cn1cnc(c1)C(=O)Oc1c(F)c(F)c(c(c1F)F)F
• InChI: InChI=1S/C11H5F5N2O2/c1-18-2-4(17-3-18)11(19)20-10-8(15)6(13)5(12)7(14)9(10)16/h2-3H,1H3
• InChIKey: IWTPHWSECNQILQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: pentafluorophenyl 1-methyl-1H-imidazole-4-carboxylate
• IUPAC传统名: pentafluorophenyl 1-methylimidazole-4-carboxylate
• 别名: Pentafluorophenyl 1-methyl-1H-imidazole-4-carboxylate

登记号

• CAS号: 898288-88-5
• MDL号: MFCD09025820
• PubChem SID: 162083954
• PubChem CID: 18525699

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6270967
• LogD (pH = 7.4): 2.6390917
• Log P: 2.6392472
• 摩尔折射率: 56.4224 cm^3
• 极化性: 20.27876 Å^3
• 极化表面积: 44.12 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant/Store under Argon

产品相关信息

• 纯度: 97%