3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid

• ChemBase编号: 82800
• 分子式: C16H13Cl2NO3
• 平均质量: 338.18532
• 单一同位素质量: 337.02724864
• SMILES: N(=C(\c1cc(c(cc1)Cl)Cl)/C)/OCc1cc(ccc1)C(=O)O
• Canonical SMILES: C/C(=N\OCc1cccc(c1)C(=O)O)/c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C16H13Cl2NO3/c1-10(12-5-6-14(17)15(18)8-12)19-22-9-11-3-2-4-13(7-11)16(20)21/h2-8H,9H2,1H3,(H,20,21)
• InChIKey: PZPQHDWFTUNGCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid
• IUPAC传统名: 3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid
• 别名: 3-[({[1-(3,4-dichlorophenyl)ethylidene]amino}oxy)methyl]benzoic acid

登记号

• CAS号: 175203-32-4
• MDL号: MFCD00151553
• PubChem SID: 162069919
• PubChem CID: 9582244

理论计算性质

• Acid pKa: 4.0216064
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0155034
• LogD (pH = 7.4): 1.3594414
• Log P: 4.508479
• 摩尔折射率: 86.2432 cm^3
• 极化性: 32.991913 Å^3
• 极化表面积: 58.89 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true