(4-butoxyphenyl)boronic acid

• ChemBase编号: 32834
• 分子式: C10H15BO3
• 平均质量: 194.0353
• 单一同位素质量: 194.11142474
• SMILES: c1(ccc(cc1)OCCCC)B(O)O
• Canonical SMILES: CCCCOc1ccc(cc1)B(O)O
• InChI: InChI=1S/C10H15BO3/c1-2-3-8-14-10-6-4-9(5-7-10)11(12)13/h4-7,12-13H,2-3,8H2,1H3
• InChIKey: QUPFQMXWFNJUNJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-butoxyphenyl)boronic acid
• IUPAC传统名: 4-butoxyphenylboronic acid
• 别名: 4-丁氧基苯硼酸; 4-(n-Butoxy)benzeneboronic acid; 4-Butoxyphenylboronic acid; 4-Butyloxyphenylboronic acid; 4-BUTOXYPHENYLBORONIC ACID

登记号

• CAS号: 105365-51-3
• MDL号: MFCD03427054
• PubChem SID: 24878610; 160996141
• PubChem CID: 3836310

理论计算性质

• Acid pKa: 8.879171
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.5943196
• LogD (pH = 7.4): 2.5804017
• Log P: 2.5945
• 摩尔折射率: 50.9403 cm^3
• 极化性: 21.572893 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 102-104°C; 106-108 °C(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 德国WGK号: 3
• TSCA收录: false
• 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%
• 线性分子式: C6H4OCH2CH2CH2CH3B(OH)2

详细说明

Sigma Aldrich - 542504

General description
含不定量的酸酐。
包装
1 g in glass bottle
Application
Reactant for:
• Suzuki-Miyaura cross-coupling reactions1
• Condensation reactions2
• Synthesis of azobenzene-functionalized compounds3
• Preparation of highly fluorescent diketopyrrolopyrrole derivatives4
• Rhodium-catalyzed Suzuki-type cross-coupling5
• Copper-catalyzed asymmetric conjugate reduction of coumarins6