{2-[4-(trifluoromethyl)phenyl]cyclopropyl}boronic acid

• ChemBase编号: 800583
• 分子式: C10H10BF3O2
• 平均质量: 229.9914096
• 单一同位素质量: 230.07259462
• SMILES: B(O)(O)C1C(C1)c1ccc(cc1)C(F)(F)F
• Canonical SMILES: OB(C1CC1c1ccc(cc1)C(F)(F)F)O
• InChI: InChI=1S/C10H10BF3O2/c12-10(13,14)7-3-1-6(2-4-7)8-5-9(8)11(15)16/h1-4,8-9,15-16H,5H2
• InChIKey: APLWIQXPSABWAA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2-[4-(trifluoromethyl)phenyl]cyclopropyl}boronic acid
• IUPAC传统名: 2-[4-(trifluoromethyl)phenyl]cyclopropylboronic acid
• 别名: TRANS-2-[4-(TRIFLUOROMETHYL)PHENYL]CYCLOPROPANEBORONIC ACID

理论计算性质

• Acid pKa: 8.80209
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.9991846
• LogD (pH = 7.4): 2.9826193
• Log P: 2.9994
• 摩尔折射率: 48.4294 cm^3
• 极化性: 19.43025 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 98%