2,4,5-trifluoro-3-methoxy-6-nitrobenzoic acid

• ChemBase编号: 94152
• 分子式: C8H4F3NO5
• 平均质量: 251.1162696
• 单一同位素质量: 251.00415689
• SMILES: OC(=O)c1c(c(c(c(c1[N+](=O)[O-])F)F)OC)F
• Canonical SMILES: COc1c(F)c(C(=O)O)c(c(c1F)F)[N+](=O)[O-]
• InChI: InChI=1S/C8H4F3NO5/c1-17-7-3(9)2(8(13)14)6(12(15)16)4(10)5(7)11/h1H3,(H,13,14)
• InChIKey: MGDZIIULBYARTA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,4,5-trifluoro-3-methoxy-6-nitrobenzoic acid
• IUPAC传统名: 2,4,5-trifluoro-3-methoxy-6-nitrobenzoic acid
• 别名: 2,4,5-Trifluoro-3-methoxy-6-nitrobenzoic acid

登记号

• MDL号: MFCD06658251
• PubChem SID: 162080807
• PubChem CID: 21805474

理论计算性质

• Acid pKa: 1.1555272
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.6263703
• LogD (pH = 7.4): -1.6873841
• Log P: 1.8412474
• 摩尔折射率: 47.7513 cm^3
• 极化性: 16.94686 Å^3
• 极化表面积: 92.35 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true