6-bromo-2-chloropyridine-3-carbonitrile

• ChemBase编号: 44895
• 分子式: C6H2BrClN2
• 平均质量: 217.45048
• 单一同位素质量: 215.90898775
• SMILES: c1c(nc(c(c1)C#N)Cl)Br
• Canonical SMILES: Clc1nc(Br)ccc1C#N
• InChI: InChI=1S/C6H2BrClN2/c7-5-2-1-4(3-9)6(8)10-5/h1-2H
• InChIKey: DIEHMQUALZXXSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-2-chloropyridine-3-carbonitrile
• IUPAC传统名: 6-bromo-2-chloropyridine-3-carbonitrile
• 别名: 6-Bromo-2-chloronicotinonitrile; 6-Bromo-2-chloronicotinonitrile

登记号

• CAS号: 1171919-79-1
• MDL号: MFCD12401633
• PubChem SID: 162049658
• PubChem CID: 46737832

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.410166
• LogD (pH = 7.4): 2.410166
• Log P: 2.410166
• 摩尔折射率: 43.9538 cm^3
• 极化性: 16.274185 Å^3
• 极化表面积: 36.68 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C6H2BrClN2

详细说明

Sigma Aldrich - ADE000608

Other Notes
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