2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

• ChemBase编号: 16267
• 分子式: C12H18BNO3
• 平均质量: 235.08722
• 单一同位素质量: 235.13797384
• SMILES: n1c(c(ccc1)B1OC(C(O1)(C)C)(C)C)OC
• Canonical SMILES: COc1ncccc1B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C12H18BNO3/c1-11(2)12(3,4)17-13(16-11)9-7-6-8-14-10(9)15-5/h6-8H,1-5H3
• InChIKey: JEJYNUCGRAHMDO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-methoxy-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-甲氧基吡啶-3-硼酸频哪醇酯; 2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Methoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 2-Methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Methoxypyridine-3-boronic acid pinacol ester; 2-METHOXYPYRIDINE-3-BORONIC ACID PINACOL ESTER; 2-Methoxy-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine

登记号

• CAS号: 163105-90-6; 532391-31-4
• MDL号: MFCD05663507
• PubChem SID: 160979574
• PubChem CID: 17750166

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0342937
• LogD (pH = 7.4): 3.0343986
• Log P: 3.0344
• 摩尔折射率: 60.3329 cm^3
• 极化性: 25.62602 Å^3
• 极化表面积: 40.58 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 59.8-60.7°C

安全信息

• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C12H18BNO3

详细说明

Sigma Aldrich - ADE000262

Other Notes
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