2-bromo-5-iodopyridin-3-yl tert-butyl carbonate

• ChemBase编号: 33007
• 分子式: C10H11BrINO3
• 平均质量: 400.00771
• 单一同位素质量: 398.89670322
• SMILES: c1(cnc(c(c1)OC(=O)OC(C)(C)C)Br)I
• Canonical SMILES: O=C(Oc1cc(I)cnc1Br)OC(C)(C)C
• InChI: InChI=1S/C10H11BrINO3/c1-10(2,3)16-9(14)15-7-4-6(12)5-13-8(7)11/h4-5H,1-3H3
• InChIKey: WRKKGHFAKXJOJK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-bromo-5-iodopyridin-3-yl tert-butyl carbonate
• IUPAC传统名: 2-bromo-5-iodopyridin-3-yl tert-butyl carbonate
• 别名: 2-Bromo-5-iodopyridin-3-yl tert-butyl carbonate; 2-Bromo-5-iodopyridin-3-yl tert-butyl carbonate

登记号

• MDL号: MFCD12026757
• PubChem SID: 160996314
• PubChem CID: 46736875

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.939304
• LogD (pH = 7.4): 3.9393044
• Log P: 3.9393044
• 摩尔折射率: 72.2902 cm^3
• 极化性: 28.535843 Å^3
• 极化表面积: 48.42 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): C10H11BrINO3

详细说明

Sigma Aldrich - ADE000619

Other Notes
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