1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]-2-methyl-1H-imidazole

• ChemBase编号: 100115
• 分子式: C11H8BrF3N2O2S
• 平均质量: 369.1576296
• 单一同位素质量: 367.94419517
• SMILES: n1c(n(S(=O)(=O)c2cc(cc(c2)Br)C(F)(F)F)cc1)C
• Canonical SMILES: Brc1cc(cc(c1)S(=O)(=O)n1ccnc1C)C(F)(F)F
• InChI: InChI=1S/C11H8BrF3N2O2S/c1-7-16-2-3-17(7)20(18,19)10-5-8(11(13,14)15)4-9(12)6-10/h2-6H,1H3
• InChIKey: ZVTPURGJBDJHOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]-2-methyl-1H-imidazole
• IUPAC传统名: 1-[3-bromo-5-(trifluoromethyl)benzenesulfonyl]-2-methylimidazole
• 别名: 1-{[3-Bromo-5-(trifluoromethyl)phenyl]sulphonyl}-2-methyl-1H-imidazole; 3-Bromo-5-[(2-methyl-1H-imidazol-1-yl)sulphonyl]benzotrifluoride; 1-((3-Bromo-5-(trifluoromethyl)phenyl)sulfonyl)-2-methyl-1H-imidazole

登记号

• CAS号: 951884-57-4
• MDL号: MFCD09801016
• PubChem SID: 162086341
• PubChem CID: 26986228

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.4867504
• LogD (pH = 7.4): 2.5528896
• Log P: 2.5538156
• 摩尔折射率: 70.0703 cm^3
• 极化性: 27.021362 Å^3
• 极化表面积: 51.96 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95+%