(2,4-dichlorophenyl)boronic acid

• ChemBase编号: 32595
• 分子式: C6H5BCl2O2
• 平均质量: 190.8197
• 单一同位素质量: 189.97596516
• SMILES: c1(c(cc(cc1)Cl)Cl)B(O)O
• Canonical SMILES: Clc1ccc(c(c1)Cl)B(O)O
• InChI: InChI=1S/C6H5BCl2O2/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,10-11H
• InChIKey: QNEGDGPAXKYZHZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,4-dichlorophenyl)boronic acid
• IUPAC传统名: 2,4-dichlorophenylboronic acid
• 别名: 2,4-二氯苯基硼酸; 2,4-二氯苯硼酸; 2,4-Dichlorophenylboronic acid; 2,4-Dichlorobenzeneboronic acid; 2,4-Dichlorobenzeneboronic acid; 2,4-Dichlorophenylboronic acid; 2,4-Dichlorophenylboronic acid; 2,4-Dichlorobenzeneboron dihydroxide; 2,4-Dichlorobenzeneboronic acid; (2,4-dichlorophenyl)boranediol

登记号

• CAS号: 68716-47-2
• EC号: 000-000-0
• MDL号: MFCD00013930
• Beilstein号: 4983878
• PubChem SID: 24874203; 160995902
• PubChem CID: 2734659

理论计算性质

• Acid pKa: 8.388575
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.6752422
• LogD (pH = 7.4): 2.633571
• Log P: 2.6758
• 摩尔折射率: 40.2131 cm^3
• 极化性: 17.361109 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: 242-245 deg. C; 242-245°C; 246-249 °C(lit.); 246-249°C
• 疏水性(logP): 3.021

安全信息

• 保存注意事项: IRRITANT, KEEP COLD; Irritant/Keep Cold/Store under Argon
• 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: 95%; 98%; 98+%
• 线性分子式: Cl2C6H3B(OH)2

详细说明

Sigma Aldrich - 521388

Other Notes
含有不定量的酸酐
包装
5 g in glass bottle
Application
Reactant involved in:
• Suzuki coupling reactions with alkynyl bromides1,2 or aniline / thiophenol 3
• Selective hydroxylation to phenols4Reactant involved in synthesis of biologically active molecules including:
• N-hydroxyindole-2-carboxylates for use as lactate dehydrogenase inhibitors5
• Non-ATP competitive MK2 inhibitors6