5-bromo-2-hydroxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile

• ChemBase编号: 44391
• 分子式: C8H4BrF3N2O
• 平均质量: 281.0293696
• 单一同位素质量: 279.94590942
• SMILES: c1(c(c(nc(c1C#N)O)C)Br)C(F)(F)F
• Canonical SMILES: N#Cc1c(O)nc(c(c1C(F)(F)F)Br)C
• InChI: InChI=1S/C8H4BrF3N2O/c1-3-6(9)5(8(10,11)12)4(2-13)7(15)14-3/h1H3,(H,14,15)
• InChIKey: LDROYAOVNZFOPG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-bromo-2-hydroxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• IUPAC传统名: 5-bromo-2-hydroxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile
• 别名: 5-Bromo-2-hydroxy-6-methyl-4-(trifluoromethyl)-nicotinonitrile; 5-Bromo-2-hydroxy-6-methyl-4-(trifluoromethyl)pyridine-3-carbonitrile; 5-Bromo-2-hydroxy-6-methyl-4-(trifluoromethyl)nicotinonitrile

登记号

• MDL号: MFCD11501053
• PubChem SID: 162049154
• PubChem CID: 30772179

理论计算性质

• Acid pKa: 9.359826
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.680474
• LogD (pH = 7.4): 2.6758654
• Log P: 2.6805332
• 摩尔折射率: 50.1051 cm^3
• 极化性: 18.235138 Å^3
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 260 - 263 °C; 260-263°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%