1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid

• ChemBase编号: 232746
• 分子式: C7H6F4O4
• 平均质量: 230.1137528
• 单一同位素质量: 230.02022155
• SMILES: C1(C(C(C1)(F)F)(F)F)(C(=O)O)CC(=O)O
• Canonical SMILES: OC(=O)C1(CC(=O)O)CC(C1(F)F)(F)F
• InChI: InChI=1S/C7H6F4O4/c8-6(9)2-5(4(14)15,1-3(12)13)7(6,10)11/h1-2H2,(H,12,13)(H,14,15)
• InChIKey: YPKRJRDYSVNZCP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid
• IUPAC传统名: 1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutane-1-carboxylic acid
• 别名: 1-(carboxymethyl)-2,2,3,3-tetrafluorocyclobutanecarboxylic acid

登记号

• MDL号: MFCD03468837
• PubChem SID: 164288656
• PubChem CID: 3782586

理论计算性质

• Acid pKa: 3.4464226
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.8125244
• LogD (pH = 7.4): -4.9123483
• Log P: 0.8088995
• 摩尔折射率: 35.8097 cm^3
• 极化性: 13.983519 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 疏水性(logP): 0.889

产品相关信息

• 纯度: 95%