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

• ChemBase编号: 32693
• 分子式: C11H15BClNO2
• 平均质量: 239.5063
• 单一同位素质量: 239.08843681
• SMILES: c1(c(cccn1)B1OC(C(O1)(C)C)(C)C)Cl
• Canonical SMILES: CC1(C)OB(OC1(C)C)c1cccnc1Cl
• InChI: InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-6-5-7-14-9(8)13/h5-7H,1-4H3
• InChIKey: XFZFMAUUZHBQSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-chloro-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-氯-吡啶-3-硼酸频哪醇酯; 2-(2-氯-3-吡啶基)-4,4,5,5-四甲基-1,3,2-二氧杂环戊硼烷; 2-氯-3-(4,4,5,5-四甲基-1,3,2-二杂氧戊硼烷-2-基)吡啶; 2-氯-3-吡啶硼酸频哪醇酯; 2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloropyridine-3-boronic acid pinacol ester; 2-Chloropyridine-3-boronic acid pinacol ester; 2-Chloro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-pyridine; 2-(2-Chloro-3-pyridyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane; 2-Chloro-3-pyridineboronic acid pinacol ester; 2-Chloro-3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine

登记号

• CAS号: 452972-11-1
• MDL号: MFCD04039873
• PubChem SID: 160996000
• PubChem CID: 12067060

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4771981
• LogD (pH = 7.4): 3.4772
• Log P: 3.4772
• 摩尔折射率: 59.4223 cm^3
• 极化性: 25.047762 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: 34-38 °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)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26-36/37; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C11H15BClNO2

详细说明

Sigma Aldrich - 696560

包装
5 g in glass bottle