6-bromo-2-chloropyridine-3-carbaldehyde

• ChemBase编号: 32962
• 分子式: C6H3BrClNO
• 平均质量: 220.45112
• 单一同位素质量: 218.9086534
• SMILES: c1c(nc(c(c1)C=O)Cl)Br
• Canonical SMILES: Clc1nc(Br)ccc1C=O
• InChI: InChI=1S/C6H3BrClNO/c7-5-2-1-4(3-10)6(8)9-5/h1-3H
• InChIKey: SVKNHWDBCZRAOC-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• CAS号: 1125410-08-3
• MDL号: MFCD11857709
• PubChem SID: 160996269
• PubChem CID: 45588196

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.2665722
• LogD (pH = 7.4): 2.2665722
• Log P: 2.2665722
• 摩尔折射率: 44.8162 cm^3
• 极化性: 16.37284 Å^3
• 极化表面积: 29.96 Å^2
• 可自由旋转的化学键: 1
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C6H3BrClNO

详细说明

Sigma Aldrich - ADE000570

Other Notes
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