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

• ChemBase编号: 32694
• 分子式: C11H15BClNO2
• 平均质量: 239.5063
• 单一同位素质量: 239.08843681
• SMILES: c1c(ccc(n1)Cl)B1OC(C(O1)(C)C)(C)C
• Canonical SMILES: Clc1ccc(cn1)B1OC(C(O1)(C)C)(C)C
• InChI: InChI=1S/C11H15BClNO2/c1-10(2)11(3,4)16-12(15-10)8-5-6-9(13)14-7-8/h5-7H,1-4H3
• InChIKey: IEFBTHROULVUAH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• IUPAC传统名: 2-chloro-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
• 别名: 2-氯吡啶-5-硼酸频哪酯; 2-氯-5-(4,4,5,5-四甲基-1,3,2-二氧杂戊硼烷-2-基)吡啶; 6-氯-3-吡啶硼酸频哪醇酯; 2-Chloropyridine-5-boronic acid pinacol ester; 2-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 2-Chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; 6-Chloropyridine-3-boronic acid, pinacol ester; 2-Chloropyridine-5-boronic acid pinacol ester; 2-Chloro-5-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridine; 6-Chloro-3-pyridineboronic acid pinacol ester

登记号

• CAS号: 444120-94-9
• MDL号: MFCD03412793
• PubChem SID: 160996001; 24884162
• PubChem CID: 2794719

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.4771988
• LogD (pH = 7.4): 3.4772
• Log P: 3.4772
• 摩尔折射率: 59.4223 cm^3
• 极化性: 25.04393 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: 86-90 °C; 86-90°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon
• 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; 36/37/38
• 安全公开号: 26; 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; H319
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338
• 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 - 659843

包装
1, 5 g in glass bottle