2-(2-bromo-4-chloro-6-formylphenoxy)acetic acid

• ChemBase编号: 311738
• 分子式: C9H6BrClO4
• 平均质量: 293.49854
• 单一同位素质量: 291.91379835
• SMILES: c1(c(c(cc(c1)Cl)Br)OCC(=O)O)C=O
• Canonical SMILES: O=Cc1cc(Cl)cc(c1OCC(=O)O)Br
• InChI: InChI=1S/C9H6BrClO4/c10-7-2-6(11)1-5(3-12)9(7)15-4-8(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: YBVLVKIVYCMFOO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-bromo-4-chloro-6-formylphenoxy)acetic acid
• IUPAC传统名: 2-bromo-4-chloro-6-formylphenoxyacetic acid
• 别名: (2-bromo-4-chloro-6-formylphenoxy)acetic acid

登记号

• CAS号: 590395-61-2
• MDL号: MFCD04083028

理论计算性质

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.67113763
• LogD (pH = 7.4): -1.1397175
• Log P: 2.3788576
• 摩尔折射率: 57.6174 cm^3
• 极化性: 22.162956 Å^3
• 极化表面积: 63.6 Å^2