5-chloro-2,3-dimethoxypyridine-4-carbaldehyde

• ChemBase编号: 65593
• 分子式: C8H8ClNO3
• 平均质量: 201.60702
• 单一同位素质量: 201.0192708
• SMILES: c1(cnc(c(c1C=O)OC)OC)Cl
• Canonical SMILES: COc1c(OC)ncc(c1C=O)Cl
• InChI: InChI=1S/C8H8ClNO3/c1-12-7-5(4-11)6(9)3-10-8(7)13-2/h3-4H,1-2H3
• InChIKey: YDVRFQLEURGEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-2,3-dimethoxypyridine-4-carbaldehyde
• IUPAC传统名: 5-chloro-2,3-dimethoxypyridine-4-carbaldehyde
• 别名: 5-Chloro-2,3-dimethoxyisonicotinaldehyde; 5-Chloro-2,3-dimethoxyisonicotinaldehyde

登记号

• MDL号: MFCD20487003
• PubChem SID: 162031332
• PubChem CID: 71299095

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.3512349
• LogD (pH = 7.4): 1.3512354
• Log P: 1.3512354
• 摩尔折射率: 48.5298 cm^3
• 极化性: 18.381123 Å^3
• 极化表面积: 48.42 Å^2
• 可自由旋转的化学键: 3
• 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): C8H8ClNO3

详细说明

Sigma Aldrich - ADE000229

Other Notes
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