3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid

• ChemBase编号: 282214
• 分子式: C6H7F3O3
• 平均质量: 184.1131896
• 单一同位素质量: 184.03472874
• SMILES: C1(C(F)(F)F)(CC(C(=O)O)C1)O
• Canonical SMILES: OC(=O)C1CC(C1)(O)C(F)(F)F
• InChI: InChI=1S/C6H7F3O3/c7-6(8,9)5(12)1-3(2-5)4(10)11/h3,12H,1-2H2,(H,10,11)
• InChIKey: PNVQKVUOLHLJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
• IUPAC传统名: 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid
• 别名: 3-hydroxy-3-(trifluoromethyl)cyclobutane-1-carboxylic acid; 3-Hydroxy-3-(trifluoromethyl)cyclobutanecarboxylic acid

登记号

• CAS号: 1163729-49-4
• MDL号: MFCD11870383
• PubChem SID: 180667745
• PubChem CID: 50990534

理论计算性质

• Acid pKa: 3.6388671
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.3646843
• LogD (pH = 7.4): -2.8359685
• Log P: 0.49316558
• 摩尔折射率: 31.6531 cm^3
• 极化性: 12.1013155 Å^3
• 极化表面积: 57.53 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): 0.409

产品相关信息

• 纯度: 95%; 95+%