(4-methanesulfonylphenyl)boronic acid

• ChemBase编号: 8003
• 分子式: C7H9BO4S
• 平均质量: 200.01996
• 单一同位素质量: 200.03146017
• SMILES: c1c(ccc(c1)S(=O)(=O)C)B(O)O
• Canonical SMILES: OB(c1ccc(cc1)S(=O)(=O)C)O
• InChI: InChI=1S/C7H9BO4S/c1-13(11,12)7-4-2-6(3-5-7)8(9)10/h2-5,9-10H,1H3
• InChIKey: VDUKDQTYMWUSAC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methanesulfonylphenyl)boronic acid
• IUPAC传统名: 4-methanesulfonylphenylboronic acid
• 别名: 4-(甲磺酰)苯硼酸; 4-甲烷磺酰苯硼酸; 4-(Methanesulfonyl)phenylboronic acid; 4-Boronophenyl methyl sulphone; 4-(Methylsulphonyl)benzeneboronic acid; 4-(Methanesulfonyl)benzeneboronic acid; 4-Methansulfonylphenylboronic acid; 4-(Methylsulfonyl)phenylboronic acid; 4-(Methanesulfonyl)phenylboronic acid; 4-(Methylsulfonyl)benzeneboronic acid; 4-(Methylsulfonyl)phenylboronic acid

登记号

• CAS号: 149104-88-1
• EC号: 000-000-0
• MDL号: MFCD01630820
• PubChem SID: 24885307; 160971310
• PubChem CID: 2734364

理论计算性质

• Acid pKa: 8.43247
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.4110957
• LogD (pH = 7.4): 0.37325862
• Log P: 0.4116
• 摩尔折射率: 44.6071 cm^3
• 极化性: 19.55378 Å^3
• 极化表面积: 74.6 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 289-293 °C; 289-293°C; ca 200°C

安全信息

• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Store under inert gas
• 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

产品相关信息

• 纯度: ≥95.0%; 97%; 98%
• 线性分子式: (H3CSO2)C6H4B(OH)2

详细说明

Sigma Aldrich - 675903

General description
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reagent used for
• Sequential Suzuki cross-coupling reactions1
• Copper-catalyzed oxidative trifluoromethylthiolation of aryl boronic acids2
• Directed metalation and regioselective functionalization of 3-bromofuran and related heterocycles3
• Barton-Zard pyrrole cyclocondensations and Baeyer-Villiger oxidations4
• Diplar cycloaddition and palladium-catalyzed cross-coupling processes5 Reagent used in Preparation of
• Diarylaminopyridines as potential anti-malarial agents1
• Hydropyranopyrazine via chloropyrazinecarboxaldehyde and olefination6
• Biaryl sulfone derivatives as antagonists of the histamine H3 receptor7
• Novel kinase inhibitor scaffolds with potential antitumor effects8,9
• Hepatitis C virus inhibition activity of N-hydroxyisoquinoline diones10