5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde

• ChemBase编号: 312081
• 分子式: C12H10ClNO
• 平均质量: 219.6669
• 单一同位素质量: 219.04509163
• SMILES: n1(c(ccc1C=O)c1ccc(cc1)Cl)C
• Canonical SMILES: O=Cc1ccc(n1C)c1ccc(cc1)Cl
• InChI: InChI=1S/C12H10ClNO/c1-14-11(8-15)6-7-12(14)9-2-4-10(13)5-3-9/h2-8H,1H3
• InChIKey: DAQYSXUEFNMIPO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde
• IUPAC传统名: 5-(4-chlorophenyl)-1-methylpyrrole-2-carbaldehyde
• 别名: 5-(4-chlorophenyl)-1-methyl-1H-pyrrole-2-carbaldehyde

登记号

• CAS号: 824961-53-7
• MDL号: MFCD06438899

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 3.0805807
• LogD (pH = 7.4): 3.0805807
• Log P: 3.0805807
• 摩尔折射率: 61.9935 cm^3
• 极化性: 24.500366 Å^3
• 极化表面积: 22.0 Å^2