(4-methoxy-3,5-dimethylphenyl)boronic acid

• ChemBase编号: 32765
• 分子式: C9H13BO3
• 平均质量: 180.00872
• 单一同位素质量: 180.09577468
• SMILES: c1(cc(c(c(c1)C)OC)C)B(O)O
• Canonical SMILES: COc1c(C)cc(cc1C)B(O)O
• InChI: InChI=1S/C9H13BO3/c1-6-4-8(10(11)12)5-7(2)9(6)13-3/h4-5,11-12H,1-3H3
• InChIKey: WZUCSPWZHRVOSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-methoxy-3,5-dimethylphenyl)boronic acid
• IUPAC传统名: 4-methoxy-3,5-dimethylphenylboronic acid
• 别名: 3,5-二甲基-4-甲氧基苯硼酸; 4-甲氧基-3,5-二甲基苯硼酸; 3,5-Dimethyl-4-methoxybenzeneboronic acid; (4-methoxy-3,5-dimethylphenyl)boronic acid; 3,5-Dimethyl-4-methoxyphenylboronic acid; 4-Methoxy-3,5-dimethylbenzeneboronic acid; 4-Methoxy-3,5-dimethylphenylboronic acid; 3,5-Dimethyl-4-methoxyphenylboronic acid; 3,5-Dimethyl-4-methoxybenzeneboronic acid; 4-Methoxy-3,5-dimethylbenzeneboronic acid

登记号

• CAS号: 301699-39-8
• MDL号: MFCD01114648
• Beilstein号: 8205051
• PubChem SID: 160996072; 24881736
• PubChem CID: 3817586

理论计算性质

• Acid pKa: 8.92073
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.321336
• LogD (pH = 7.4): 2.3086696
• Log P: 2.3215
• 摩尔折射率: 47.1491 cm^3
• 极化性: 19.579624 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: 235-242 °C(lit.); ca 237°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

产品相关信息

• 纯度: ≥95%; 98%
• 线性分子式: (CH3)2C6H2OCH3B(OH)2

详细说明

Sigma Aldrich - 598062

Other Notes
含不定量的酸酐
包装
1, 10 g in glass bottle
Application
Reactant for:
• Preparation of biologically and pharmacologically active molecules1,2
• Suzuki and Stille cross-coupling reaction3
• Mizoroki-Heck arylation4
• Baeyer-Villiger oxidation5
• Rhodium-catalyzed asymmetric conjugate addition reactions6