[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 32740
• 分子式: C7H5BF4O2
• 平均质量: 207.9180128
• 单一同位素质量: 208.03187268
• SMILES: c1(c(ccc(c1)C(F)(F)F)F)B(O)O
• Canonical SMILES: OB(c1cc(ccc1F)C(F)(F)F)O
• InChI: InChI=1S/C7H5BF4O2/c9-6-2-1-4(7(10,11)12)3-5(6)8(13)14/h1-3,13-14H
• InChIKey: KUHVVLFCTMTYGR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-fluoro-5-(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 2-fluoro-5-(trifluoromethyl)phenylboronic acid
• 别名: 2-氟-5-(三氟甲基)苯硼酸; 2-fluoro-5-(trifluoromethyl)benzeneboronic acid; 2-Fluoro-5-(trifluoromethyl)phenylboronic acid; 2-Fluoro-5-(trifluoromethyl)phenylboronic acid; 2-Fluoro-5-(trifluoromethyl)benzeneboronic acid 98%; 2-Fluoro-5-(trifluoromethyl)phenylboronic acid; 2-Fluoro-5-(trifluoromethyl)benzeneboronic acid

登记号

• CAS号: 352535-96-7
• MDL号: MFCD03701538
• PubChem SID: 24879725; 160996047
• PubChem CID: 2763301

理论计算性质

• Acid pKa: 8.102793
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6610234
• LogD (pH = 7.4): 2.5839155
• Log P: 2.6621
• 摩尔折射率: 36.7936 cm^3
• 极化性: 14.705947 Å^3
• 极化表面积: 40.46 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: 104-109 °C(lit.); 104-109°C; 86-90°C

安全信息

• 保存注意事项: IRRITANT, KEEP COLD; Irritant/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
• 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(CF3)B(OH)2

详细说明

Sigma Aldrich - 558184

Other Notes
含不定量的酸酐
包装
1 g in glass bottle
Application
Reactant for:
• Functionalization via lithiation and reaction with electrophiles1
• Selective rhodium-catalyzed conjugate addition reactions2
• Preparation of inhibitors of kinesin spindle protein (KSP) for potential use as antitumor agents3