(4-methoxy-2-methylphenyl)boronic acid

• ChemBase编号: 32756
• 分子式: C8H11BO3
• 平均质量: 165.98214
• 单一同位素质量: 166.08012461
• SMILES: c1(c(cc(cc1)OC)C)B(O)O
• Canonical SMILES: COc1ccc(c(c1)C)B(O)O
• InChI: InChI=1S/C8H11BO3/c1-6-5-7(12-2)3-4-8(6)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: AMSQNQJCBXQYEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-2-methylphenyl)boronic acid
• IUPAC传统名: 4-methoxy-2-methylphenylboronic acid
• 别名: 4-甲氧基-2-甲基苯硼酸; 4-Methoxy-2-methylphenylboronic acid; 4-Methoxy-2-methylbenzeneboronic acid; 4-Methoxy-2-methylbenzeneboronic acid; 2-Methyl-4-methoxyphenylboronic acid; 4-METHOXY-2-METHYLPHENYLBORONIC ACID; 2-Methyl-4-methoxybenzeneboronic acid; 2-Methyl-4-methoxyphenylboronic acid; 4-Methoxy-2-methylbenzeneboronic acid; 4-Methoxy-2-methylphenylboronic acid

登记号

• CAS号: 208399-66-0
• EC号: 000-000-0
• MDL号: MFCD02684315
• Beilstein号: 8111222
• PubChem SID: 160996063; 24883021
• PubChem CID: 2773486

理论计算性质

• Acid pKa: 8.949998
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8541467
• LogD (pH = 7.4): 1.8422942
• Log P: 1.8543
• 摩尔折射率: 42.1079 cm^3
• 极化性: 17.815147 Å^3
• 极化表面积: 49.69 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: 169-174 °C(lit.); 191°C

安全信息

• 保存注意事项: IRRITANT; 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: 98%
• 线性分子式: CH3OC6H3(CH3)B(OH)2

详细说明

Sigma Aldrich - 639370

Other Notes
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for preparation of biologically active molecules:
• Preparation of hydroxyphenylnaphthols as 17β-hydroxysteroid dehydrogenase Type 2 inhibitors1Reactant for:
• Preparation of axially-chiral biarylphosphonates by asymmetric Suzuki coupling catalyzed by palladium complexes with helically-chiral polyquinoxaline phosphine and polyphosphine copolymers2
• Preparation of arylpyrimidines and their use in regioselective acetoxylation3
• Preparation of N-arylated azoles via copper fluorapatite-catalyzed arylation4