(phenanthren-9-yl)boronic acid

• ChemBase编号: 32913
• 分子式: C14H11BO2
• 平均质量: 222.04694
• 单一同位素质量: 222.08520999
• SMILES: c1cccc2c3ccccc3c(cc12)B(O)O
• Canonical SMILES: OB(c1cc2ccccc2c2c1cccc2)O
• InChI: InChI=1S/C14H11BO2/c16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h1-9,16-17H
• InChIKey: JCDAUYWOHOLVMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (phenanthren-9-yl)boronic acid
• IUPAC传统名: phenanthren-9-ylboronic acid
• 别名: 菲-9-硼酸; 9-菲硼酸; 菲-9-硼酸; Phenanthracene-9-boronic acid; 9-Phenanthracenylboronic acid; (9-Phenanthryl)boronic Acid; Phenanthren-9-ylboronic Acid; 9-Phenanthrenylboronic Acid; 9-Phenanthracenylboronic Acid; 9-Phenanthreneboronic Acid; Phenanthrene-9-boronic acid; Phenanthrene-9-boronic acid 98%; Phenanthrene-9-boronic acid

登记号

• CAS号: 68572-87-2
• MDL号: MFCD00143524
• PubChem SID: 160996220
• PubChem CID: 11775704

理论计算性质

• Acid pKa: 8.553418
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.6438181
• LogD (pH = 7.4): 3.6148736
• Log P: 3.6442
• 摩尔折射率: 63.5039 cm^3
• 极化性: 28.757895 Å^3
• 极化表面积: 40.46 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Solid
• 熔点: 165-170 °C; 165-170 °C; 254-256°C; 298-300°C

安全信息

• 保存条件: Refrigerator
• 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; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C14H11BO2

详细说明

Sigma Aldrich - 696552

Application
可能含有不定量的酸酐
Reactant involved in the synthesis of:
• Large polycyclic aromatic hydrocarbons (PAHs)1,2
• Electron rich benzo[g,h,i]perylenes3
• FLAP protein inhibitors as antiinflammatory agents4
• Aminoisoquinolinones as PARP-2 selective inhibitors5Reactant involved in homocoupling reactions6
包装
5 g in glass bottle

Toronto Research Chemicals - P294810

9-Phenanthreneboronic Acid is used as an fluorescent analytical reagent in sensing systems for glucose-specific detection.

参考文献

• Kanekiyo, Y. et al.: Chem. Lett., 35, 852 (2006)
• Yum, K. et al.: ACS Nano, Pages Ahead of Print;