(2-fluoro-6-methoxyphenyl)boronic acid

• ChemBase编号: 32746
• 分子式: C7H8BFO3
• 平均质量: 169.9460232
• 单一同位素质量: 170.05505274
• SMILES: c1(c(cccc1OC)F)B(O)O
• Canonical SMILES: COc1cccc(c1B(O)O)F
• InChI: InChI=1S/C7H8BFO3/c1-12-6-4-2-3-5(9)7(6)8(10)11/h2-4,10-11H,1H3
• InChIKey: XOVMDVZAWWQSDC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-fluoro-6-methoxyphenyl)boronic acid
• IUPAC传统名: 2-fluoro-6-methoxyphenylboronic acid
• 别名: 2-氟-6-甲氧基苯硼酸; 2-Fluoro-6-methoxyphenylboronic acid; 2-Fluoro-6-methoxyphenylboronic acid; 2-Fluoro-6-methoxybenzeneboronic acid; 2-Borono-3-fluoroanisole; 2-Fluoro-6-methoxybenzeneboronic acid 96%; 2-Fluoro-6-methyloxyphenylboronic acid; 6-Fluoro-2-methoxyphenylboronic acid; 2-Fluoro-6-methoxyphenylboronic acid

登记号

• CAS号: 78495-63-3
• MDL号: MFCD02179483
• PubChem SID: 24873655; 160996053
• PubChem CID: 3294524

理论计算性质

• Acid pKa: 7.895692
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5248667
• LogD (pH = 7.4): 1.4066845
• Log P: 1.5266
• 摩尔折射率: 37.2831 cm^3
• 极化性: 15.786595 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: 114-116°C; 120-125 °C(lit.); 124-126°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: FC6H3(OCH3)B(OH)2

详细说明

Sigma Aldrich - 512761

Other Notes
Contains varying amounts of anhydride
包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of functionally selective allosteric modulators of GABAA receptors1
• Suzuki cross-coupling reaction2,3
• Preparation of inhibitors of the checkpoint kinase Wee14