(2-chloro-5-nitrophenyl)(4-methylphenyl)methanone

• ChemBase编号: 311657
• 分子式: C14H10ClNO3
• 平均质量: 275.6871
• 单一同位素质量: 275.03492087
• SMILES: [N+](=O)(c1cc(C(=O)c2ccc(cc2)C)c(cc1)Cl)[O-]
• Canonical SMILES: Cc1ccc(cc1)C(=O)c1cc(ccc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C14H10ClNO3/c1-9-2-4-10(5-3-9)14(17)12-8-11(16(18)19)6-7-13(12)15/h2-8H,1H3
• InChIKey: YAHRMDKLABSJKX-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 35485-71-3
• MDL号: MFCD02923342

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.490049
• LogD (pH = 7.4): 4.490049
• Log P: 4.490049
• 摩尔折射率: 72.8 cm^3
• 极化性: 27.508005 Å^3
• 极化表面积: 60.21 Å^2