[4-(trifluoromethyl)thiophen-2-yl]boronic acid

• ChemBase编号: 800519
• 分子式: C5H4BF3O2S
• 平均质量: 195.9552696
• 单一同位素质量: 195.99771543
• SMILES: B(O)(O)c1scc(c1)C(F)(F)F
• Canonical SMILES: OB(c1scc(c1)C(F)(F)F)O
• InChI: InChI=1S/C5H4BF3O2S/c7-5(8,9)3-1-4(6(10)11)12-2-3/h1-2,10-11H
• InChIKey: BQKLATJIMHKFGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-(trifluoromethyl)thiophen-2-yl]boronic acid
• IUPAC传统名: 4-(trifluoromethyl)thiophen-2-ylboronic acid
• 别名: 4-(TRIFLUOROMETHYL)-2-THIOPHENEBORONIC ACID

理论计算性质

• Acid pKa: 7.887643
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1147344
• LogD (pH = 7.4): 1.9946574
• Log P: 2.1165
• 摩尔折射率: 32.8429 cm^3
• 极化性: 13.716087 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%