3-(dihydroxyboranyl)-5-nitrobenzoic acid

• ChemBase编号: 32781
• 分子式: C7H6BNO6
• 平均质量: 210.93664
• 单一同位素质量: 211.02881732
• SMILES: c1(cc(cc(c1)[N+](=O)[O-])C(=O)O)B(O)O
• Canonical SMILES: OB(c1cc(cc(c1)C(=O)O)[N+](=O)[O-])O
• InChI: InChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
• InChIKey: WNIFCLWDGNHGMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dihydroxyboranyl)-5-nitrobenzoic acid
• IUPAC传统名: 3-(dihydroxyboranyl)-5-nitrobenzoic acid
• 别名: 3-羧基-5-硝基苯基硼酸; 5-羧基-3-硝基苯硼酸; 3-羧基-5-硝基苯硼酸; 5-羧基-3-硝基苯硼酸; 3-Borono-5-nitrobenzoic acid; 3-Carboxy-5-nitrobenzeneboronic acid; 3-Carboxy-5-nitrophenylboronic acid; (3-Carboxy-5-nitrophenyl)boronic acid; 3-(Dihydroxyboryl)-5-nitrobenzoic acid; 3-Carboxy-5-nitrobenzeneboronic acid; 5-Carboxy-3-nitrobenzeneboronic acid; 3-Carboxy-5-nitrophenylboronic acid; 3-Borono-5-nitrobenzoic acid; 3-Carboxy-5-nitrophenylboronic acid; 3-Carboxy-5-nitrobenzeneboronic acid

登记号

• CAS号: 101084-81-5
• MDL号: MFCD00757433
• PubChem SID: 160996088
• PubChem CID: 2773315

理论计算性质

• Acid pKa: 3.3609335
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.0211643
• LogD (pH = 7.4): -2.4558458
• Log P: 1.1093
• 摩尔折射率: 44.1802 cm^3
• 极化性: 17.947392 Å^3
• 极化表面积: 120.9 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: 229-232°C; 248-252 °C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold/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: 36/37/38
• 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
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C7H6BNO6

详细说明

Sigma Aldrich - 721042

包装
1, 5 g in glass bottle
Application
Reactant for:
• Copper-catalyzed chlorination
• Parallel solid-phase synthesis of azabicyclooctylidenemethylbenzamides as μ- and d-opioid agonistsUsed for:
• Immobilization of glucose oxidase and acetylcholinesterase on boronic acid-activated silica surfaces