1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid

• ChemBase编号: 802698
• 分子式: C11H10F2O2
• 平均质量: 212.1927064
• 单一同位素质量: 212.064886
• SMILES: C1(CCC1)(C(=O)O)c1cc(cc(c1)F)F
• Canonical SMILES: OC(=O)C1(CCC1)c1cc(F)cc(c1)F
• InChI: InChI=1S/C11H10F2O2/c12-8-4-7(5-9(13)6-8)11(10(14)15)2-1-3-11/h4-6H,1-3H2,(H,14,15)
• InChIKey: CPMKQTLHCVUBED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid
• IUPAC传统名: 1-(3,5-difluorophenyl)cyclobutane-1-carboxylic acid
• 别名: 1-(3,5-DIFLUOROPHENYL)CYCLOBUTANECARBOXYLIC ACID

理论计算性质

• 极化性: 18.796251 Å^3
• 极化表面积: 37.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• 摩尔折射率: 49.6727 cm^3
• Acid pKa: 3.5384772
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0215876
• LogD (pH = 7.4): -0.38729224
• Log P: 2.9762414

分子性质

产品相关信息

• 纯度: 98%