methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate

• ChemBase编号: 32998
• 分子式: C9H7BrClNO2
• 平均质量: 276.51438
• 单一同位素质量: 274.93486815
• SMILES: c1c(nc(c(c1)/C=C/C(=O)OC)Cl)Br
• Canonical SMILES: COC(=O)/C=C/c1ccc(nc1Cl)Br
• InChI: InChI=1S/C9H7BrClNO2/c1-14-8(13)5-3-6-2-4-7(10)12-9(6)11/h2-5H,1H3/b5-3+
• InChIKey: HABAMKVCMCFJDP-HWKANZROSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate
• IUPAC传统名: methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate; methyl (2E)-3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate
• 别名: Methyl 3-(6-bromo-2-chloropyridin-3-yl)acrylate; Methyl 3-(6-bromo-2-chloropyridin-3-yl)acrylate

登记号

• MDL号: MFCD11857741
• PubChem SID: 160996305
• PubChem CID: 46736866

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 3.0961378
• LogD (pH = 7.4): 3.0961378
• Log P: 3.0961378
• 摩尔折射率: 60.0032 cm^3
• 极化性: 22.356733 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

• Empirical Formula (Hill Notation): C9H7BrClNO2

详细说明

Sigma Aldrich - ADE000609

Other Notes
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