(2,6-dimethylphenyl)boronic acid

• ChemBase编号: 32616
• 分子式: C8H11BO2
• 平均质量: 149.98274
• 单一同位素质量: 150.08520999
• SMILES: c1(c(cccc1C)C)B(O)O
• Canonical SMILES: OB(c1c(C)cccc1C)O
• InChI: InChI=1S/C8H11BO2/c1-6-4-3-5-7(2)8(6)9(10)11/h3-5,10-11H,1-2H3
• InChIKey: ZXDTWWZIHJEZOG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,6-dimethylphenyl)boronic acid
• IUPAC传统名: 2,6-dimethylphenylboronic acid
• 别名: 2,6-二甲基苯硼酸; 2,6-Dimethylbenzeneboronic acid; 2,6-Xyleneboronic acid; 2,6-Xylylboronic acid; 2,6-Dimethylphenylboronic acid; 2-Borono-1,3-dimethylbenzene; 2-Borono-m-xylene; 2,6-Dimethylbenzeneboronic acid 97%; 2,6-Dimethylphenylboronic acid; 2,6-Dimethylphenylboronic acid; 2,6-Dimethylbenzeneboronic acid

登记号

• CAS号: 100379-00-8
• MDL号: MFCD01009693
• PubChem SID: 24871544; 160995923
• PubChem CID: 583322

理论计算性质

• Acid pKa: 8.89208
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.574025
• LogD (pH = 7.4): 2.560508
• Log P: 2.5742
• 摩尔折射率: 40.6859 cm^3
• 极化性: 17.06502 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: 105 °C (dec.)(lit.); 105°C; 120--124°C; 120-126°C dec.

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)
• 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: ≥95.0%; 97%; 98%
• 杂质: <10% water
• 线性分子式: (CH3)2C6H3B(OH)2

详细说明

Sigma Aldrich - 480061

Other Notes
含不定量的酸酐
包装
5, 25 g in glass bottle
Application
Reagent used for
• Palladium catalyzed Suzuki-Miyaura coupling reactions1
• One-pot ipso-nitration of arylboronic acids including broader substrate scope of heterocycles and functional groups2
• Nickel-Catalyzed Cross-Coupling of Chromene Acetals and Boronic Acids3
• Visible-light initiated aerobic oxidative hydroxylation catalyzed by Ru-complex4
• Rhodium(I)-catalyzed 1,4-addition reactions5
• Pd-catalyzed homocouplings6
• Expanded scope of Cu assisted Suzuki-Miyaura coupling reactions including aryl chlorides and polyhalo aryl boronates7 Reagent used in Prepration of
• Orally bioavialable G Protein-Coupled Receptor 40 agonists for diabetes treatment8
• Solid phase synthesis and antitumor structure-activity relationship of Smac triazoloprolines and biarylalanines tetrapeptide libraries9
• Protein Kinase inhibitors10