methyl 3-(4-chloropyridin-3-yl)prop-2-enoate

• ChemBase编号: 51626
• 分子式: C9H8ClNO2
• 平均质量: 197.61832
• 单一同位素质量: 197.02435618
• SMILES: n1ccc(c(c1)/C=C/C(=O)OC)Cl
• Canonical SMILES: COC(=O)/C=C/c1cnccc1Cl
• InChI: InChI=1S/C9H8ClNO2/c1-13-9(12)3-2-7-6-11-5-4-8(7)10/h2-6H,1H3/b3-2+
• InChIKey: VIGHFUPVCJZKGK-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(4-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(4-chloropyridin-3-yl)prop-2-enoate
• IUPAC传统名: methyl 3-(4-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(4-chloropyridin-3-yl)prop-2-enoate
• 别名: (E)-Methyl 3-(4-chloropyridin-3-yl)acrylate; (E)-Methyl 3-(4-chloropyridin-3-yl)acrylate

登记号

• MDL号: MFCD15530297
• PubChem SID: 162056389
• PubChem CID: 46318160

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8929261
• LogD (pH = 7.4): 1.9015743
• Log P: 1.901686
• 摩尔折射率: 50.4769 cm^3
• 极化性: 19.300764 Å^3
• 极化表面积: 39.19 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): C9H8ClNO2

详细说明

Sigma Aldrich - ADE000815

Other Notes
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