methyl 6-bromo-2-chloropyridine-3-carboxylate

• ChemBase编号: 32984
• 分子式: C7H5BrClNO2
• 平均质量: 250.4771
• 单一同位素质量: 248.91921809
• SMILES: c1c(nc(c(c1)C(=O)OC)Cl)Br
• Canonical SMILES: COC(=O)c1ccc(nc1Cl)Br
• InChI: InChI=1S/C7H5BrClNO2/c1-12-7(11)4-2-3-5(8)10-6(4)9/h2-3H,1H3
• InChIKey: RSFOIRKITQYSLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-bromo-2-chloropyridine-3-carboxylate
• IUPAC传统名: methyl 6-bromo-2-chloropyridine-3-carboxylate
• 别名: Methyl 6-bromo-2-chloronicotinate; Methyl 6-bromo-2-chloronicotinate

登记号

• CAS号: 1142192-03-7
• MDL号: MFCD11857730
• PubChem SID: 160996291
• PubChem CID: 46736854

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.5575469
• LogD (pH = 7.4): 2.5575469
• Log P: 2.5575469
• 摩尔折射率: 50.2575 cm^3
• 极化性: 18.949568 Å^3
• 极化表面积: 39.19 Å^2
• 可自由旋转的化学键: 2
• 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: 95+%; 97%
• Empirical Formula (Hill Notation): C7H5BrClNO2

详细说明

Sigma Aldrich - ADE000594

Other Notes
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