2-chloro-3-(dimethoxymethyl)-4-(prop-2-en-1-yl)pyridine

• ChemBase编号: 44910
• 分子式: C11H14ClNO2
• 平均质量: 227.68736
• 单一同位素质量: 227.07130637
• SMILES: c1cnc(c(c1CC=C)C(OC)OC)Cl
• Canonical SMILES: C=CCc1ccnc(c1C(OC)OC)Cl
• InChI: InChI=1S/C11H14ClNO2/c1-4-5-8-6-7-13-10(12)9(8)11(14-2)15-3/h4,6-7,11H,1,5H2,2-3H3
• InChIKey: ACMZFZNXZXPSLQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-(dimethoxymethyl)-4-(prop-2-en-1-yl)pyridine
• IUPAC传统名: 2-chloro-3-(dimethoxymethyl)-4-(prop-2-en-1-yl)pyridine
• 别名: 4-Allyl-2-chloro-3-(dimethoxymethyl)pyridine; 4-Allyl-2-chloro-3-(dimethoxymethyl)pyridine

登记号

• MDL号: MFCD12922752
• PubChem SID: 162049673
• PubChem CID: 46737872

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.83304
• LogD (pH = 7.4): 2.8330452
• Log P: 2.8330452
• 摩尔折射率: 61.4027 cm^3
• 极化性: 23.5591 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 5
• 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): C11H14ClNO2

详细说明

Sigma Aldrich - ADE000684

Other Notes
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