6-bromo-2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 44893
• 分子式: C11H14BBrClNO2
• 平均质量: 318.40236
• 单一同位素质量: 316.99894877
• SMILES: c1c(nc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)Br
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1ccc(nc1Cl)Br
• InChI: InChI=1S/C11H14BBrClNO2/c1-10(2)11(3,4)17-12(16-10)7-5-6-8(13)15-9(7)14/h5-6H,1-4H3
• InChIKey: OLYSTLGBIZPJTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 6-bromo-2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 6-Bromo-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-Bromo-2-chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

登记号

• CAS号: 1247726-85-7
• MDL号: MFCD12401631
• PubChem SID: 162049656
• PubChem CID: 46737830

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.6665
• LogD (pH = 7.4): 4.6665
• Log P: 4.6665
• 摩尔折射率: 67.8873 cm^3
• 极化性: 27.958927 Å^3
• 极化表面积: 31.35 Å^2
• 可自由旋转的化学键: 1
• 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): C11H14BBrClNO2

详细说明

Sigma Aldrich - ADE000572

Other Notes
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