2-(4-chloro-5-methyl-2-nitrophenoxy)acetic acid

• ChemBase编号: 310803
• 分子式: C9H8ClNO5
• 平均质量: 245.61652
• 单一同位素质量: 245.00910004
• SMILES: c1([N+](=O)[O-])cc(c(cc1OCC(=O)O)C)Cl
• Canonical SMILES: [O-][N+](=O)c1cc(Cl)c(cc1OCC(=O)O)C
• InChI: InChI=1S/C9H8ClNO5/c1-5-2-8(16-4-9(12)13)7(11(14)15)3-6(5)10/h2-3H,4H2,1H3,(H,12,13)
• InChIKey: PQAJOTWEIQHUIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-chloro-5-methyl-2-nitrophenoxy)acetic acid
• IUPAC传统名: 4-chloro-5-methyl-2-nitrophenoxyacetic acid
• 别名: (4-chloro-5-methyl-2-nitrophenoxy)acetic acid

登记号

• CAS号: 416885-45-5
• MDL号: MFCD01468427

理论计算性质

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.34546614
• LogD (pH = 7.4): -1.1477637
• Log P: 2.3510082
• 摩尔折射率: 54.7723 cm^3
• 极化性: 20.955338 Å^3
• 极化表面积: 89.67 Å^2