5-chloro-3-(dimethoxymethyl)-2-methoxypyridine

• ChemBase编号: 54540
• 分子式: C9H12ClNO3
• 平均质量: 217.64948
• 单一同位素质量: 217.05057093
• SMILES: c1c(cc(c(n1)OC)C(OC)OC)Cl
• Canonical SMILES: COC(c1cc(Cl)cnc1OC)OC
• InChI: InChI=1S/C9H12ClNO3/c1-12-8-7(9(13-2)14-3)4-6(10)5-11-8/h4-5,9H,1-3H3
• InChIKey: JGQLXELFERSKEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-chloro-3-(dimethoxymethyl)-2-methoxypyridine
• IUPAC传统名: 5-chloro-3-(dimethoxymethyl)-2-methoxypyridine
• 别名: 5-Chloro-3-(dimethoxymethyl)-2-methoxypyridine; 5-Chloro-3-(dimethoxymethyl)-2-methoxypyridine

登记号

• CAS号: 1261365-50-7
• MDL号: MFCD18374108
• PubChem SID: 162059303
• PubChem CID: 50989170

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9510803
• LogD (pH = 7.4): 1.9510835
• Log P: 1.9510837
• 摩尔折射率: 52.8308 cm^3
• 极化性: 20.80837 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 4
• 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): C9H12ClNO3

详细说明

Sigma Aldrich - ADE000186

Other Notes
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