[4-methoxy-2-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 95177
• 分子式: C8H8BF3O3
• 平均质量: 219.9535296
• 单一同位素质量: 220.05185918
• SMILES: B(c1c(cc(cc1)OC)C(F)(F)F)(O)O
• Canonical SMILES: COc1ccc(c(c1)C(F)(F)F)B(O)O
• InChI: InChI=1S/C8H8BF3O3/c1-15-5-2-3-7(9(13)14)6(4-5)8(10,11)12/h2-4,13-14H,1H3
• InChIKey: ZBCRZEJNAADYKG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [4-methoxy-2-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 4-methoxy-2-(trifluoromethyl)phenylboronic acid
• 别名: 4-甲氧基-2-三氟甲基苯硼酸; 4-甲氧基-2-(三氟甲基)苯基硼酸; 4-Methoxy-2-(trifluoromethyl)benzeneboronic acid; 4-Methoxy-2-(trifluoromethyl)phenylboronic acid; 4-Methoxy-2-(trifluoromethyl)benzeneboronic acid; 4-Methoxy-2-(trifluoromethyl)phenylboronic acid; 4-METHOXY-2-(TRIFLUOROMETHYL)PHENYLBORONIC ACID

登记号

• CAS号: 313546-16-6
• MDL号: MFCD03095346
• PubChem SID: 162081827; 24884871
• PubChem CID: 12109460

理论计算性质

• Acid pKa: 8.5145235
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2694824
• LogD (pH = 7.4): 2.2379243
• Log P: 2.2699
• 摩尔折射率: 43.0404 cm^3
• 极化性: 17.348282 Å^3
• 极化表面积: 49.69 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 168-172 °C; 168-172°C; 168-172°C

安全信息

• 保存注意事项: Irritant/Store under Argon/Keep Cold
• 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: 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
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95%; 98%
• 线性分子式: (CH3O)C6H3(CF3)B(OH)2

详细说明

Sigma Aldrich - 666912

Other Notes
可能含不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant involved in:
• Synthesis of pyrazine derivatives as corticotropin releasing factor-1 receptor antagonists1
• C-H functionalization of quinones1
• Phenyl-purine-carbonitrile derivative synthesis as cathepsin S inhibitors2
• Synthesis of chiral bicyclooctadiene-based ligands3
• Synthesis of corticotropin-releasing factor-1 antagonists4