6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid

• ChemBase编号: 280878
• 分子式: C8H6F4O5
• 平均质量: 258.1238528
• 单一同位素质量: 258.01513617
• SMILES: C12C(C(C1(F)F)(F)F)C(OC2C(=O)O)C(=O)O
• Canonical SMILES: OC(=O)C1OC(C2C1C(C2(F)F)(F)F)C(=O)O
• InChI: InChI=1S/C8H6F4O5/c9-7(10)1-2(8(7,11)12)4(6(15)16)17-3(1)5(13)14/h1-4H,(H,13,14)(H,15,16)
• InChIKey: ZBYYITGKQLENSW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid
• IUPAC传统名: 6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid
• 别名: 6,6,7,7-tetrafluoro-3-oxabicyclo[3.2.0]heptane-2,4-dicarboxylic acid

登记号

• MDL号: MFCD00546268
• PubChem SID: 180666409
• PubChem CID: 2729465

理论计算性质

• Acid pKa: 2.9109068
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.7870836
• LogD (pH = 7.4): -6.1900706
• Log P: 0.6702359
• 摩尔折射率: 39.1851 cm^3
• 极化性: 15.885174 Å^3
• 极化表面积: 83.83 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): -0.495

产品相关信息

• 纯度: 95%