(3-chlorophenyl)boronic acid

• ChemBase编号: 8351
• 分子式: C6H6BClO2
• 平均质量: 156.37464
• 单一同位素质量: 156.01493751
• SMILES: B(c1cccc(c1)Cl)(O)O
• Canonical SMILES: Clc1cccc(c1)B(O)O
• InChI: InChI=1S/C6H6BClO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4,9-10H
• InChIKey: SDEAGACSNFSZCU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chlorophenyl)boronic acid
• IUPAC传统名: 3-chlorophenylboronic acid
• 别名: 3-氯苯基硼酸; 3-氯苯硼酸; 3-Chloro benzene boronic acid; (m-Chlorophenyl)boronic acid; 3-Chlorobenzeneboronic acid; m-Chlorobenzeneboronic acid; 3-Chlorophenylboronic acid; 3-Chlorobenzeneboronic acid; 3-Chlorophenylboronic acid; 3-Chlorobenzeneboronic acid; 3-Chlorophenylboronic acid

登记号

• CAS号: 63503-60-6
• EC号: 000-000-0
• MDL号: MFCD00161354
• Beilstein号: 2936343
• PubChem SID: 24866158; 160971658
• PubChem CID: 2734323

理论计算性质

• Acid pKa: 8.653718
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.157497
• LogD (pH = 7.4): 2.134362
• Log P: 2.1578
• 摩尔折射率: 35.4083 cm^3
• 极化性: 15.412833 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: 180-185°C; 185-189 °C(lit.); 185-189°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22; 36/37/38
• 安全公开号: 26-37; 36
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 97%; 98%
• 线性分子式: ClC6H4B(OH)2

详细说明

Sigma Aldrich - 417521

Other Notes
含有不定量的酸酐
包装
1, 10 g in glass bottle
Application
Reactant involved in:
• 1,4-conjugate addition reactions with ethenesulfonamides to form arylethanesulfonamides1
• Suzuki-Miyaura reactions with dibromotrifluoromethylbenzene2
• Cross-coupling reactions with diazoesters3 or potassium cyanate4
• Synthesis of biarylketones and phthalides5
• Synthesis of inhibitors including PDE4 inhibitors6 among others