[2,4-bis(trifluoromethyl)phenyl]boronic acid

• ChemBase编号: 9525
• 分子式: C8H5BF6O2
• 平均质量: 257.9255192
• 单一同位素质量: 258.02867912
• SMILES: c1c(cc(c(c1)B(O)O)C(F)(F)F)C(F)(F)F
• Canonical SMILES: OB(c1ccc(cc1C(F)(F)F)C(F)(F)F)O
• InChI: InChI=1S/C8H5BF6O2/c10-7(11,12)4-1-2-6(9(16)17)5(3-4)8(13,14)15/h1-3,16-17H
• InChIKey: WLYPBMBWKYALCG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,4-bis(trifluoromethyl)phenyl]boronic acid
• IUPAC传统名: 2,4-bis(trifluoromethyl)phenylboronic acid
• 别名: 2,4-双(三氟甲基)苯硼酸; 2,4-Bis(trifluoromethyl)benzeneboronic acid; 2,4-Bis(trifluoromethyl)benzeneboronic acid 98%; 2,4-Bis(trifluoromethyl)phenylboronic acid; 2,4-Bis(trifluoromethyl)benzeneboronic acid; 2,4-Bis(trifluoromethyl)phenylboronic acid; (2,4-Ditrifluoromethylphenyl)boronic acid; 2,4-Bis(trifluoromethyl)benzeneboronic acid; 2,4-Di(trifluoromethyl)benzeneboronic acid; 2,4-Bis(trifluoromethyl)phenylboronic acid

登记号

• CAS号: 153254-09-2
• EC号: 000-000-0
• MDL号: MFCD01631349
• PubChem SID: 24885790; 160972832
• PubChem CID: 2782667

理论计算性质

• Acid pKa: 8.364525
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.4048104
• LogD (pH = 7.4): 3.3608878
• Log P: 3.4054
• 摩尔折射率: 42.5509 cm^3
• 极化性: 16.471992 Å^3
• 极化表面积: 40.46 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: 110-117 °C; 148-150°C

安全信息

• 保存注意事项: Corrosive; 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

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C8H5BF6O2

详细说明

Sigma Aldrich - 683965

包装
1 g in glass bottle
Application
Reactant for preparation of:
• Pyrrolo[2,3-d]pyrimidin-4-ones as corticotropin-releasing factor 1 receptor antagonists with a carbonyl-based hydrogen bonding acceptor1
• Biaryl pyrazole carboxamides as sodium channel blockers for treatment of neuropathic pain2
• Biphenylketones as dual modulators of inflammation and bone loss3
• (Biphenylyl)pyrazolecarboxamides and their voltage-gated sodium channel Nav1.7 blocking structure-activity relationship4
• N-hydroxyalkyl biphenylsulfonamides as inhibitors of bone resorption5
• 1,3,6,8a-tetraazaacenaphthylene derivatives and study of their activity as corticotropin-releasing factor-1 antagonists6
• Blue luminescent iridium phenylpyridine complexes7