(3,4-dichlorophenyl)boronic acid

• ChemBase编号: 10574
• 分子式: C6H5BCl2O2
• 平均质量: 190.8197
• 单一同位素质量: 189.97596516
• SMILES: c1c(c(cc(c1)B(O)O)Cl)Cl
• Canonical SMILES: OB(c1ccc(c(c1)Cl)Cl)O
• InChI: InChI=1S/C6H5BCl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H
• InChIKey: JKIGHOARKAIPJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3,4-dichlorophenyl)boronic acid
• IUPAC传统名: 3,4-dichlorophenylboronic acid
• 别名: 3,4-二氯苯硼酸; 3,4-Dichlorobenzeneboronic acid; 3,4-Dichlorophenylboronic acid; 3,4-Dichlorobenzeneboronic acid; (3,4-dichlorophenyl)boranediol; 3,4-Dichlorophenylboronic acid; 3,4-Dichlorobenzeneboronic acid; 3,4-Dichlorophenylboronic acid

登记号

• CAS号: 151169-75-4
• EC号: 000-000-0
• MDL号: MFCD01074646
• Beilstein号: 7369790
• PubChem SID: 160973881; 24870771
• PubChem CID: 2734330

理论计算性质

• Acid pKa: 8.652279
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6754959
• LogD (pH = 7.4): 2.652286
• Log P: 2.6758
• 摩尔折射率: 40.2131 cm^3
• 极化性: 17.376898 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

• 熔点: 270-274°C; 270-274°C; 280 - 285°C; 280-285 °C(lit.); 280-285°C
• 疏水性(logP): 2.901

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon/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: 26-36; 26-37-60
• 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: 95%; 97%; 98%
• 线性分子式: Cl2C6H3B(OH)2

详细说明

Sigma Aldrich - 471917

包装
5, 25 g in glass bottle
Application
Reactant involved in:
• Lithiation/borylation-protodeboronation of homoallyl carbamates1
• Suzuki coupling reactions2,3Precursor / reactant involved in synthesis of biologically active molecules including:
• Mycobacterium tuberculosis H37Rv chorismate mutase inhibitors2
• Pyrrole derivatives as PDE4B inhibitors3
• Nitrovinyl biphenyls as anticancer agents4
• Dual immunosuppressive and anti-inflammatory agents5
• Pyrazolopyrimidines as Cryptosporidium and Toxoplasma CDPK1 inhibitors6