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

• ChemBase编号: 54548
• 分子式: C11H14BCl2NO2
• 平均质量: 273.95136
• 单一同位素质量: 273.04946445
• SMILES: c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)Cl)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cc(Cl)cnc1Cl
• InChI: InChI=1S/C11H14BCl2NO2/c1-10(2)11(3,4)17-12(16-10)8-5-7(13)6-15-9(8)14/h5-6H,1-4H3
• InChIKey: LWZQWBPCOIYKQG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dichloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2,5-dichloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2,5-二氯吡啶-3-硼酸频哪酯; 2,5-Dichloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,5-Dichloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,5-Dichloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2,5-Dichloropyridine-3-boronic acid pinacol ester

登记号

• CAS号: 1073371-98-8
• MDL号: MFCD08063094
• PubChem SID: 162059311
• PubChem CID: 44755192

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9952
• LogD (pH = 7.4): 3.9952
• Log P: 3.9952
• 摩尔折射率: 64.2271 cm^3
• 极化性: 26.96783 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

理化性质

• 熔点: 75-79°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: 94%; 97%
• Empirical Formula (Hill Notation): C11H14BCl2NO2

详细说明

Sigma Aldrich - ADE000189

Other Notes
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