2-(3-bromobenzoyl)-1-methyl-1H-imidazole

• ChemBase编号: 310899
• 分子式: C11H9BrN2O
• 平均质量: 265.10596
• 单一同位素质量: 263.98982492
• SMILES: c1(C(=O)c2cc(Br)ccc2)n(ccn1)C
• Canonical SMILES: Brc1cccc(c1)C(=O)c1nccn1C
• InChI: InChI=1S/C11H9BrN2O/c1-14-6-5-13-11(14)10(15)8-3-2-4-9(12)7-8/h2-7H,1H3
• InChIKey: YLPFQQZJYHNTLW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-bromobenzoyl)-1-methyl-1H-imidazole
• IUPAC传统名: 2-(3-bromobenzoyl)-1-methylimidazole
• 别名: (3-bromophenyl)(1-methyl-1H-imidazol-2-yl)methanone

登记号

• CAS号: 300849-76-7
• MDL号: MFCD00792019

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6682596
• LogD (pH = 7.4): 2.6838987
• Log P: 2.6841023
• 摩尔折射率: 61.585 cm^3
• 极化性: 23.355066 Å^3
• 极化表面积: 34.89 Å^2