(2-chloro-5-nitrophenyl)(3,4-dimethylphenyl)methanone

• ChemBase编号: 311722
• 分子式: C15H12ClNO3
• 平均质量: 289.71368
• 单一同位素质量: 289.05057093
• SMILES: [N+](=O)(c1cc(C(=O)c2cc(c(cc2)C)C)c(cc1)Cl)[O-]
• Canonical SMILES: Clc1ccc(cc1C(=O)c1ccc(c(c1)C)C)[N+](=O)[O-]
• InChI: InChI=1S/C15H12ClNO3/c1-9-3-4-11(7-10(9)2)15(18)13-8-12(17(19)20)5-6-14(13)16/h3-8H,1-2H3
• InChIKey: HLJXEMOQJQKXRT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-chloro-5-nitrophenyl)(3,4-dimethylphenyl)methanone
• IUPAC传统名: (2-chloro-5-nitrophenyl)(3,4-dimethylphenyl)methanone
• 别名: (2-chloro-5-nitrophenyl)(3,4-dimethylphenyl)methanone

登记号

• CAS号: 70132-77-3
• MDL号: MFCD03140501

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 5.0034704
• LogD (pH = 7.4): 5.0034704
• Log P: 5.0034704
• 摩尔折射率: 77.8412 cm^3
• 极化性: 29.267488 Å^3
• 极化表面积: 60.21 Å^2