2-chloro-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 50558
• 分子式: C12H17BClNO2
• 平均质量: 253.53288
• 单一同位素质量: 253.10408687
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)C
• Canonical SMILES: Cc1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl
• InChI: InChI=1S/C12H17BClNO2/c1-8-6-9(10(14)15-7-8)13-16-11(2,3)12(4,5)17-13/h6-7H,1-5H3
• InChIKey: LCANKEBGLJKHTK-UHFFFAOYSA-N

名称和登记号

名称

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

登记号

• MDL号: MFCD08063083
• PubChem SID: 162055321
• PubChem CID: 46318105

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.944395
• LogD (pH = 7.4): 3.9443998
• Log P: 3.9444
• 摩尔折射率: 64.4635 cm^3
• 极化性: 26.807116 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): C12H17BClNO2

详细说明

Sigma Aldrich - ADE000746

Other Notes
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