(2-methoxy-5-methylphenyl)boronic acid

• ChemBase编号: 10580
• 分子式: C8H11BO3
• 平均质量: 165.98214
• 单一同位素质量: 166.08012461
• SMILES: c1(ccc(c(c1)B(O)O)OC)C
• Canonical SMILES: COc1ccc(cc1B(O)O)C
• InChI: InChI=1S/C8H11BO3/c1-6-3-4-8(12-2)7(5-6)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: CSVKZOZMPSRLTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-methoxy-5-methylphenyl)boronic acid
• IUPAC传统名: 2-methoxy-5-methylphenylboronic acid
• 别名: 2-甲氧基-5-甲基苯硼酸; (2-Methoxy-5-methylbenzene)boronic acid; (2-methoxy-5-methylphenyl)boronic acid; 2-Methoxy-5-methylbenzeneboronic acid; 2-Methoxy-5-methylphenylboronic acid; 5-Methyl-2-methoxyphenylboronic acid; 2-Methoxy-5-methylphenylboronic acid

登记号

• CAS号: 127972-00-3; 27972-00-3
• MDL号: MFCD02179465
• PubChem SID: 160973887; 24880373
• PubChem CID: 2773485

理论计算性质

• Acid pKa: 8.436427
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.8538003
• LogD (pH = 7.4): 1.8162915
• Log P: 1.8543
• 摩尔折射率: 42.1079 cm^3
• 极化性: 17.816044 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: 80-84°C; 92-97 °C(lit.)

安全信息

• 保存注意事项: IRRITANT
• RTECS编号: Y
• 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: 26-37-60
• 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%; 95%; 97%; 98%
• 线性分子式: C6H3CH3OCH3B(OH)2

详细说明

Sigma Aldrich - 567507

Other Notes
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for:
• Coupling reactions1
• Preparation of selective quinazolinyl-phenol inhibitors of CHK1 as potential antitumors and radioprotectants2
• Rh-catalyzed asymmetric arylation of aldehydes3
• Stereoselective hydroarylation reactions4
• Suzuki-Miyaura cross-coupling5,6