6-tert-butyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 51491
• 分子式: C11H11F3N2O
• 平均质量: 244.2130496
• 单一同位素质量: 244.08234764
• SMILES: c1(c(C(F)(F)F)cc(nc1O)C(C)(C)C)C#N
• Canonical SMILES: N#Cc1c(O)nc(cc1C(F)(F)F)C(C)(C)C
• InChI: InChI=1S/C11H11F3N2O/c1-10(2,3)8-4-7(11(12,13)14)6(5-15)9(17)16-8/h4H,1-3H3,(H,16,17)
• InChIKey: QVFWPGJSZRZLAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-tert-butyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 6-tert-butyl-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 6-(tert-Butyl)-2-hydroxy-4-(trifluoromethyl)-nicotinonitrile; 6-(tert-Butyl)-2-hydroxy-4-(trifluoromethyl)pyridine-3-carbonitrile; 6-(tert-Butyl)-3-cyano-2-hydroxy-4-(trifluoromethyl)pyridine; 6-(tert-Butyl)-2-hydroxy-4-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD00843141
• PubChem SID: 162056254
• PubChem CID: 1480186

理论计算性质

• Acid pKa: 9.710952
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.7112904
• LogD (pH = 7.4): 3.7092307
• Log P: 3.7113168
• 摩尔折射率: 56.1847 cm^3
• 极化性: 20.38638 Å^3
• 极化表面积: 56.91 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: 202 - 203 °C; 202-203°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• TSCA收录: false

产品相关信息

• 纯度: >95%