(3-phenylphenyl)boronic acid

• ChemBase编号: 64070
• 分子式: C12H11BO2
• 平均质量: 198.02554
• 单一同位素质量: 198.08520999
• SMILES: B(c1cc(c2ccccc2)ccc1)(O)O
• Canonical SMILES: OB(c1cccc(c1)c1ccccc1)O
• InChI: InChI=1S/C12H11BO2/c14-13(15)12-8-4-7-11(9-12)10-5-2-1-3-6-10/h1-9,14-15H
• InChIKey: GOXICVKOZJFRMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-phenylphenyl)boronic acid
• IUPAC传统名: 3-phenylphenylboronic acid
• 别名: 3-苯基苯硼酸; 3-联苯硼酸; biphenyl-3-ylboronic acid; Biphenyl-3-boronic acid; Biphenyl-3-boronic acid; (3-Phenylphenyl)boronic acid; 3-(Dihydroxyboryl)-1,1′-biphenyl; 3-Phenylbenzeneboronic acid; 3-Biphenylboronic acid; [1,1'-Biphenyl]-3-ylboronic acid; 3-BIPHENYLBORONIC ACID

登记号

• CAS号: 5122-95-2
• EC号: 000-000-0
• MDL号: MFCD01318102
• Beilstein号: 2836311
• PubChem SID: 162029809; 24878588
• PubChem CID: 2734315

理论计算性质

• Acid pKa: 8.713302
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.3239357
• LogD (pH = 7.4): 3.303697
• Log P: 3.3242
• 摩尔折射率: 55.7397 cm^3
• 极化性: 24.57612 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: 193-198 °C(lit.); 206-211°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
• 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%; 98+%
• 线性分子式: C6H5C6H4B(OH)2

详细说明

Sigma Aldrich - 542199

Other Notes
含有不定量的酸酐
包装
5 g in glass bottle
Application
Biological reagent used as a boronate-assisted fluorogenic chemosensor1Evaluated for pharmacological activity as fatty acid amide hydrolase inhibitors2Reactant involved in:
• Coupling with potassium cyanate3, quinones4, or fluorous tagged N-hydroxyphthalimide5
• Direct C-H arylation of electron-deficient heterocycles6

参考文献

• Fluorescent PET receptor useful in saccharide detection: Tetrahedron Lett., 36, 4825 (1995); Pure Appl. Chem., 68, 2179 (1996). For boronic acid chemistry, see Appendix 5.