(4-iodophenyl)boronic acid

• ChemBase编号: 8795
• 分子式: C6H6BIO2
• 平均质量: 247.82611
• 单一同位素质量: 247.95055783
• SMILES: c1c(ccc(c1)B(O)O)I
• Canonical SMILES: OB(c1ccc(cc1)I)O
• InChI: InChI=1S/C6H6BIO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4,9-10H
• InChIKey: PELJYVULHLKXFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-iodophenyl)boronic acid
• IUPAC传统名: 4-iodophenylboronic acid
• 别名: 4-碘苯硼酸; 4-Iodophenylboronic acid; (4-Iodophenyl)boronic acid; 4-Iodophenylboronic acid; 4-Iodobenzeneboronic acid; B-(4-iodophenyl)-boronic acid; p-iodo-benzeneboronic acid; p-Iodophenylboronic acid; 4-Iodophenylboronic acid; 4-Boronoiodobenzene; 4-Iodobenzeneboronic acid

登记号

• CAS号: 5122-99-6
• MDL号: MFCD01319014; MFCD02093073
• PubChem SID: 24870773; 160972102
• PubChem CID: 151254

理论计算性质

• Acid pKa: 8.730529
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.630146
• LogD (pH = 7.4): 2.6106768
• Log P: 2.6304
• 摩尔折射率: 43.966 cm^3
• 极化性: 18.743023 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: 322-326°C; 326-330 °C(lit.)

安全信息

• 保存注意事项: Harmful/Irritant/Keep Cold; IRRITANT; Light Sensitive
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36; 26-36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS07
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H302-H315-H319-H335
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A; P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: ≥95.0%; 97%; 98%
• 线性分子式: IC6H4B(OH)2

详细说明

Sigma Aldrich - 471933

Other Notes
含不定量的酸酐
包装
5, 25 g in glass bottle
Application
Reagent used for
• Copper-mediated ligandless aerobic fluoroalkylation1
• Palladium-catalyzed aerobic oxidative cross-coupling reactions2
• Recyclable magnetic-nanoparticle-supported palladium catalyst for the Suzuki coupling reactions3
• Oxidative hydroxylation using a copper (Cu) catalyst4
• Ligand-free palladium-catalyzed Suzuki-Miyaura cross-coupling5
• Homocoupling using gold salts as a catalyst6
• Ruthenium (Ru)-catalyzed cross-coupling7
• CuI-catalyzed Suzuki coupling reactions8
• Palladium-catalyzed domino Heck-Mizoroki/Suzuki-Miyaura reactions9
• Manganese triacetate-mediated radical additions of arylboronic acids to alkenes10 Reagent used in Preparation of
• Pleuromutilin derivatives for ribosomal binding and antibacterial activity via "Click Chemistry"11
• Liquid crystalline polyacetylene derivatives12