(3-ethoxyphenyl)boronic acid

• ChemBase编号: 32798
• 分子式: C8H11BO3
• 平均质量: 165.98214
• 单一同位素质量: 166.08012461
• SMILES: c1(cc(ccc1)OCC)B(O)O
• Canonical SMILES: CCOc1cccc(c1)B(O)O
• InChI: InChI=1S/C8H11BO3/c1-2-12-8-5-3-4-7(6-8)9(10)11/h3-6,10-11H,2H2,1H3
• InChIKey: CHCWUTJYLUBETR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-ethoxyphenyl)boronic acid
• IUPAC传统名: 3-ethoxyphenylboronic acid
• 别名: 间乙氧基苯硼酸; 3-乙氧基苯硼酸; 3-Ethoxybenzeneboronic acid; 3-Ethoxybenzeneboronic acid; 3-Ethoxyphenylboronic acid; 3-Ethoxyphenylboronic acid; 3-Ethoxyphenylboronic acid; 3-Ethoxybenzeneboronic acid

登记号

• CAS号: 90555-66-1
• MDL号: MFCD00274219
• PubChem SID: 24867691; 160996105
• PubChem CID: 2773920

理论计算性质

• Acid pKa: 8.655542
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.7292982
• LogD (pH = 7.4): 1.7062576
• Log P: 1.7296
• 摩尔折射率: 41.8153 cm^3
• 极化性: 17.891073 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 139-146 °C(lit.); 142-146°C

安全信息

• 保存注意事项: Irritant; IRRITANT, KEEP COLD
• 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: 26-37
• 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
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: 98%
• 杂质: <15% anhydride
• 线性分子式: C2H5OC6H4B(OH)2

详细说明

Sigma Aldrich - 441635

包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Cyanation for synthesis of aromatic and vinyl nitriles1
• Microwave-assisted palladium-catalyzed arylation of resin supported pyrazinones2
• Copper-mediated N- and O-arylations3Reactant involved in synthesis of biologically active molecules including:
• Amino derivatives of indole for use as isoprenylcysteine carboxyl methyltransferase inhibitors4
• 5-Arylindazole glucocorticoid receptor agonists and antagonists5
• 1,5-Diaryl-1,2,4-triazoles as cis-restricted combretastatin analogs6