3-oxo-3-(2,3,4-trifluoro-5-methoxyphenyl)propanoic acid

• ChemBase编号: 179079
• 分子式: C10H7F3O4
• 平均质量: 248.1553896
• 单一同位素质量: 248.02964336
• SMILES: c1(c(c(c(c(c1)C(=O)CC(=O)O)F)F)F)OC
• Canonical SMILES: COc1cc(C(=O)CC(=O)O)c(c(c1F)F)F
• InChI: InChI=1S/C10H7F3O4/c1-17-6-2-4(5(14)3-7(15)16)8(11)10(13)9(6)12/h2H,3H2,1H3,(H,15,16)
• InChIKey: VJZQOVFDNFSFGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-oxo-3-(2,3,4-trifluoro-5-methoxyphenyl)propanoic acid
• IUPAC传统名: 3-oxo-3-(2,3,4-trifluoro-5-methoxyphenyl)propanoic acid
• 别名: (5-Methoxy-2,3,4-trifluorobenzoyl)acetic Acid; 2,3,4-Trifluoro-5-methoxy-β-oxo-benzenepropanoic Acid

登记号

• PubChem SID: 164234989
• PubChem CID: 71752760

理论计算性质

• Acid pKa: 2.8498154
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.90373605
• LogD (pH = 7.4): -1.7963738
• Log P: 1.6935563
• 摩尔折射率: 49.9173 cm^3
• 极化性: 18.51363 Å^3
• 极化表面积: 63.6 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Dichloromethane; Ethyl Acetate
• 外观: White Solid