(3-chloro-4-methoxyphenyl)boronic acid

• ChemBase编号: 32789
• 分子式: C7H8BClO3
• 平均质量: 186.40062
• 单一同位素质量: 186.0255022
• SMILES: c1(cc(c(cc1)OC)Cl)B(O)O
• Canonical SMILES: COc1ccc(cc1Cl)B(O)O
• InChI: InChI=1S/C7H8BClO3/c1-12-7-3-2-5(8(10)11)4-6(7)9/h2-4,10-11H,1H3
• InChIKey: VUTJHOWRPUPHIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (3-chloro-4-methoxyphenyl)boronic acid
• IUPAC传统名: 3-chloro-4-methoxyphenylboronic acid
• 别名: 3-氯-4-甲氧基苯硼酸; 3-Chloro-4-methoxyphenylboronic acid; 4-Borono-2-chloroanisole; 3-Chloro-4-methoxybenzeneboronic acid; 3-Chloro-4-methoxyphenylboronic acid

登记号

• CAS号: 175883-60-0
• MDL号: MFCD04039888
• PubChem SID: 24880182; 160996096
• PubChem CID: 3247522

理论计算性质

• Acid pKa: 8.789376
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9048783
• LogD (pH = 7.4): 1.8878272
• Log P: 1.9051
• 摩尔折射率: 41.8715 cm^3
• 极化性: 17.977938 Å^3
• 极化表面积: 49.69 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: 223-228°CC; 238-242 °C(lit.); 238-242°C

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold/Store under Argon; IRRITANT, KEEP COLD
• 德国WGK号: 3
• TSCA收录: false
• 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%
• 线性分子式: ClC6H3(OCH3)B(OH)2

详细说明

Sigma Aldrich - 564486

Other Notes
含有不定量的酸酐
包装
1, 5 g in glass bottle
Application
Reactant for:
• Iron-catalyzed oxidative coupling with benzene derivatives through homolytic aromatic substitution1
• Preparation of microtubule inhibitors as potential antitumors2
• Rhodium/chiral ligand-catalyzed arylation/Dieckmann-type annulation3
• Copper-catalyzed oxidative N-arylation4
• Suzuki and Stille palladium-catalyzed coupling5
• Boron-Heck arylation6