(4-methyl-3-nitrophenyl)boronic acid

• ChemBase编号: 12419
• 分子式: C7H8BNO4
• 平均质量: 180.95372
• 单一同位素质量: 181.05463814
• SMILES: c1c(c(cc(c1)B(O)O)[N+](=O)[O-])C
• Canonical SMILES: OB(c1ccc(c(c1)[N+](=O)[O-])C)O
• InChI: InChI=1S/C7H8BNO4/c1-5-2-3-6(8(10)11)4-7(5)9(12)13/h2-4,10-11H,1H3
• InChIKey: OASVXBRTNVFKFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methyl-3-nitrophenyl)boronic acid
• IUPAC传统名: 4-methyl-3-nitrophenylboronic acid
• 别名: 4-甲基-3-硝基苯硼酸; 4-Methyl-3-nitrophenylboronic acid; 4-Borono-2-nitrotoluene; 5-Borono-2-methylnitrobenzene; 4-Methyl-3-nitrobenzeneboronic acid 98%; 3-Nitro-4-methylbenzeneboronic acid; 3-Nitro-4-methylphenylboronic acid; 4-Methyl-3-nitrophenylboronic acid; (4-methyl-3-nitrophenyl)boranediol; 4-Methyl-3-nitrophenylboronic acid; 3-Nitro-p-tolylboronic acid; 4-Methyl-3-nitrobenzeneboronic acid; (4-Methyl-3-nitrophenyl)boronic acid

登记号

• CAS号: 80500-27-2; 143697-03-4
• EC号: 000-000-0
• MDL号: MFCD00191550
• Beilstein号: 3279018
• PubChem SID: 24874207; 160975726
• PubChem CID: 2773515

理论计算性质

• Acid pKa: 8.529064
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.0601962
• LogD (pH = 7.4): 2.0296407
• Log P: 2.0606
• 摩尔折射率: 41.9652 cm^3
• 极化性: 17.219099 Å^3
• 极化表面积: 83.6 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: 249 - 251°C; 260-264°C; 265-270 °C(lit.); ca 250°C
• 疏水性(logP): 1.757

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT
• 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: 95%; 97%; 98%
• 线性分子式: CH3C6H3(NO2)B(OH)2

详细说明

Sigma Aldrich - 521477

Other Notes
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of inhibitors of lactate dehydrogenase against cancer cell proliferation1
• Suzuki-Miyaura coupling reactions2,3
• Preparation of imidazothiazoles as iodide efflux inhibitors in thyrocytes4