2,5-dichloropyridine-3-carbaldehyde

• ChemBase编号: 41485
• 分子式: C6H3Cl2NO
• 平均质量: 176.00012
• 单一同位素质量: 174.95916908
• SMILES: c1(c(ncc(c1)Cl)Cl)C=O
• Canonical SMILES: O=Cc1cc(Cl)cnc1Cl
• InChI: InChI=1S/C6H3Cl2NO/c7-5-1-4(3-10)6(8)9-2-5/h1-3H
• InChIKey: IJHUAOWEHGGIRB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloropyridine-3-carbaldehyde
• IUPAC传统名: 2,5-dichloropyridine-3-carbaldehyde
• 别名: 2,5-Dichloronicotinaldehyde; 2,5-Dichloronicotinaldehyde

登记号

• CAS号: 176433-49-1
• MDL号: MFCD08056627
• PubChem SID: 162046248
• PubChem CID: 21973274

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8963423
• LogD (pH = 7.4): 1.8963423
• Log P: 1.8963423
• 摩尔折射率: 41.156 cm^3
• 极化性: 15.271341 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

理化性质

• 熔点: 89 - 92 °C; 89-92°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%; 97%
• Empirical Formula (Hill Notation): C6H3Cl2NO

详细说明

Sigma Aldrich - ADE000188

Other Notes
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