[2-(trifluoromethoxy)phenyl]boronic acid

• ChemBase编号: 9183
• 分子式: C7H6BF3O3
• 平均质量: 205.9269496
• 单一同位素质量: 206.03620911
• SMILES: c1ccc(c(c1)B(O)O)OC(F)(F)F
• Canonical SMILES: OB(c1ccccc1OC(F)(F)F)O
• InChI: InChI=1S/C7H6BF3O3/c9-7(10,11)14-6-4-2-1-3-5(6)8(12)13/h1-4,12-13H
• InChIKey: AIJCNTOYZPKURP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(trifluoromethoxy)phenyl]boronic acid
• IUPAC传统名: 2-(trifluoromethoxy)phenylboronic acid
• 别名: 2-(三氟甲氧基)苯硼酸; 2-(Trifluoromethoxy)phenylboronic acid; 2-(Trifluoromethoxy)phenylboronic acid; 2-(Trifluoromethoxy)benzeneboronic acid; 2-Trifluoromethoxyphenylboronic acid; [2-(trifluoromethoxy)phenyl]boranediol; 2-(Trifluoromethoxy)benzeneboronic acid; 2-(Trifluoromethoxy)phenylboronic acid; 2-(Trifluoromethoxy)benzeneboronic acid

登记号

• CAS号: 175676-65-0
• EC号: 000-000-0
• MDL号: MFCD01320763
• Beilstein号: 8766167
• PubChem SID: 160972490; 24885779
• PubChem CID: 2777204

理论计算性质

• Acid pKa: 8.324227
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 3.3216531
• LogD (pH = 7.4): 3.2736905
• Log P: 3.3223
• 摩尔折射率: 33.6738 cm^3
• 极化性: 15.584186 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: 113-120°C; 118-120°C; 118-120°C
• 闪点: >110°C
• 疏水性(logP): 2.623

安全信息

• 保存注意事项: Irritant/Store under Argon/Keep Cold; MOISTURE SENSITIVE, 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: 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%; 97%; 98%
• 线性分子式: F3CO(C6H4)B(OH)2

详细说明

Sigma Aldrich - 683787

General description
可能含有不定量的酸酐。
包装
1, 5 g in glass bottle
Application
Reactant for:
• Preparation of imidazo[1,5-a]pyrido[3,2-e]pyrazines and imidazo[1,5-a]quinoxalines as orally active phosphodiesterase 10A inhibitors1
• Suzuki-Miyaura cross-coupling reactions2
• Preparation of 3-(5-arylbenzimidazol-2-yl)-1-oxa-2-azaspiro[4.5]decenes as transient receptor potential melastatin 8 antagonists3
• Preparation of biaryl pyrazole carboxamides as sodium channel blockers for treatment of neuropathic pain4
• Preparation of biaryl oxazoles, imidazoles and thiazoles via condensations as sodium channel blockers and CYP inhibitors for treatment of neuropathic pain5