[5-(trifluoromethyl)pyridin-3-yl]boronic acid

• ChemBase编号: 99505
• 分子式: C6H5BF3NO2
• 平均质量: 190.9156096
• 单一同位素质量: 191.03654347
• SMILES: n1cc(cc(c1)B(O)O)C(F)(F)F
• Canonical SMILES: OB(c1cncc(c1)C(F)(F)F)O
• InChI: InChI=1S/C6H5BF3NO2/c8-6(9,10)4-1-5(7(12)13)3-11-2-4/h1-3,12-13H
• InChIKey: SFBQNNGMEKUJAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [5-(trifluoromethyl)pyridin-3-yl]boronic acid
• IUPAC传统名: 5-(trifluoromethyl)pyridin-3-ylboronic acid
• 别名: 3-Borono-5-(trifluoromethyl)pyridine; 5-(Trifluoromethyl)pyridine-3-boronic acid; 5-TRIFLUOROMETHYL-PYRIDINE-3-BORONIC ACID

登记号

• CAS号: 1084953-47-8; 947533-51-9
• MDL号: MFCD09952041
• PubChem SID: 162085770
• PubChem CID: 45158900

理论计算性质

• Acid pKa: 8.288941
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.2090331
• LogD (pH = 7.4): 1.1582009
• Log P: 1.2107
• 摩尔折射率: 34.4203 cm^3
• 极化性: 14.020728 Å^3
• 极化表面积: 53.35 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

• 熔点: 260-262.6°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon

产品相关信息

• 纯度: 98%