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

• ChemBase编号: 44393
• 分子式: C8H3BrClF3N2
• 平均质量: 299.4750296
• 单一同位素质量: 297.91202245
• SMILES: c1(c(c(nc(c1C#N)Cl)C)Br)C(F)(F)F
• Canonical SMILES: N#Cc1c(Cl)nc(c(c1C(F)(F)F)Br)C
• InChI: InChI=1S/C8H3BrClF3N2/c1-3-6(9)5(8(11,12)13)4(2-14)7(10)15-3/h1H3
• InChIKey: XLXFMVBEEQECPA-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD11841008
• PubChem SID: 162049156
• PubChem CID: 36995488

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.2138627
• LogD (pH = 7.4): 3.2138627
• Log P: 3.2138627
• 摩尔折射率: 53.6768 cm^3
• 极化性: 19.572626 Å^3
• 极化表面积: 36.68 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: 74 - 76 °C; 74-76°C

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: >95%