(3-fluoro-4-methoxyphenyl)boronic acid

• ChemBase编号: 10779
• 分子式: C7H8BFO3
• 平均质量: 169.9460232
• 单一同位素质量: 170.05505274
• SMILES: c1c(c(cc(c1)B(O)O)F)OC
• Canonical SMILES: COc1ccc(cc1F)B(O)O
• InChI: InChI=1S/C7H8BFO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
• InChIKey: IILGLPAJXQMKGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-fluoro-4-methoxyphenyl)boronic acid
• IUPAC传统名: 3-fluoro-4-methoxyphenylboronic acid
• 别名: 3-氟-4-甲氧基苯硼酸; 3-Fluoro-4-methoxybenzeneboronic acid; (3-fluoro-4-methoxyphenyl)boronic acid; 3-Fluoro-4-methoxyphenylboronic acid; 3-Fluoro-4-methoxybenzeneboronic acid; 3-Fluoro-4-methoxyphenylboronic acid; 3-Fluoro-4-methoxybenzeneboronic acid; 3-Fluoro-4-methyloxyphenylboronic acid; 4-Methoxy-3-fluorophenylboronic acid; 3-Fluoro-4-methoxyphenylboronic acid

登记号

• CAS号: 149507-26-6
• EC号: 000-000-0
• MDL号: MFCD00807404
• Beilstein号: 7370120
• PubChem SID: 24880146; 160974086
• PubChem CID: 2782194

理论计算性质

• Acid pKa: 8.7248745
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5263427
• LogD (pH = 7.4): 1.506624
• Log P: 1.5266
• 摩尔折射率: 37.2831 cm^3
• 极化性: 15.783017 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: 206-211 °C(lit.); 237-239°C; 237-239°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%; 98+%
• 线性分子式: FC6H3(OCH3)B(OH)2

详细说明

Sigma Aldrich - 564036

General description
含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of hydroxyphenylnaphthols as 17β-hydroxysteroid dehydrogenase Type 2 inhibitors1
• Regioselective Suzuki coupling2
• Ruthenium-catalyzed arylation reactions3
• Synthesis of amino-trimethoxyphenyl-aryl thiazoles as microtubule inhibitors and potential antitumors4
• Rhodium catalyzed cyanation5
• Petasis reaction6