2-methyl-2-(4-methyl-2-nitrophenoxy)propanoic acid

• ChemBase编号: 306442
• 分子式: C11H13NO5
• 平均质量: 239.22462
• 单一同位素质量: 239.07937252
• SMILES: [N+](=O)(c1c(OC(C(=O)O)(C)C)ccc(c1)C)[O-]
• Canonical SMILES: Cc1ccc(c(c1)[N+](=O)[O-])OC(C(=O)O)(C)C
• InChI: InChI=1S/C11H13NO5/c1-7-4-5-9(8(6-7)12(15)16)17-11(2,3)10(13)14/h4-6H,1-3H3,(H,13,14)
• InChIKey: IUXQTPWVNRHRKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-2-(4-methyl-2-nitrophenoxy)propanoic acid
• IUPAC传统名: 2-methyl-2-(4-methyl-2-nitrophenoxy)propanoic acid
• 别名: 2-methyl-2-(4-methyl-2-nitrophenoxy)propanoic acid

登记号

• CAS号: 71659-83-1
• MDL号: MFCD03422269

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33931652
• LogD (pH = 7.4): -0.7187575
• Log P: 2.7484937
• 摩尔折射率: 59.1747 cm^3
• 极化性: 22.620495 Å^3
• 极化表面积: 89.67 Å^2