[2-chloro-5-(trifluoromethyl)thiophen-3-yl]boronic acid

• ChemBase编号: 801577
• 分子式: C5H3BClF3O2S
• 平均质量: 230.4003296
• 单一同位素质量: 229.95874308
• SMILES: B(O)(O)c1c(sc(c1)C(F)(F)F)Cl
• Canonical SMILES: OB(c1cc(sc1Cl)C(F)(F)F)O
• InChI: InChI=1S/C5H3BClF3O2S/c7-4-2(6(11)12)1-3(13-4)5(8,9)10/h1,11-12H
• InChIKey: MXNKNPBEDLDSIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-chloro-5-(trifluoromethyl)thiophen-3-yl]boronic acid
• IUPAC传统名: 2-chloro-5-(trifluoromethyl)thiophen-3-ylboronic acid
• 别名: 2-CHLORO-5-(TRIFLUOROMETHYL)THIOPHENE-3-BORONIC ACID

理论计算性质

• Acid pKa: 8.034909
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.7864413
• LogD (pH = 7.4): 2.697558
• Log P: 2.7877
• 摩尔折射率: 37.4318 cm^3
• 极化性: 15.801112 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%