(4-fluoro-3-methylphenyl)boronic acid

• ChemBase编号: 32867
• 分子式: C7H8BFO2
• 平均质量: 153.9466232
• 单一同位素质量: 154.06013812
• SMILES: c1(cc(c(cc1)F)C)B(O)O
• Canonical SMILES: OB(c1ccc(c(c1)C)F)O
• InChI: InChI=1S/C7H8BFO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,10-11H,1H3
• InChIKey: JCIJCHSRVPSOML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (4-fluoro-3-methylphenyl)boronic acid
• IUPAC传统名: 4-fluoro-3-methylphenylboronic acid
• 别名: 4-氟-3-甲基苯硼酸; 3-Methyl-4-fluorophenylboronic acid; 4-Fluoro-3-methylphenylboronic acid; 4-Fluoro-m-tolylboronic acid; 4-Fluoro-3-methylbenzeneboronic acid; (4-fluoro-3-methylphenyl)boronic acid; 3-Methyl-4-fluorophenylboronic acid; 4-Fluoro-3-methylbenzeneboronic acid; 4-Fluoro-3-methylphenylboronic acid; 4-Fluoro-3-methylphenylboronic acid; 5-Borono-2-fluorotoluene; 4-Fluoro-3-methylbenzeneboronic acid

登记号

• CAS号: 139911-27-6
• EC号: 000-000-0
• MDL号: MFCD01863527
• Beilstein号: 7474834
• PubChem SID: 160996174; 24871902
• PubChem CID: 2774580

理论计算性质

• Acid pKa: 8.811688
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.2462893
• LogD (pH = 7.4): 2.230076
• Log P: 2.2465
• 摩尔折射率: 35.8611 cm^3
• 极化性: 14.983645 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: 208-211°C; 208-211°C; 212-214°C; 212-217 °C(lit.)

安全信息

• 保存注意事项: IRRITANT; Irritant/Store under Argon/Keep Cold
• 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: 98%
• 线性分子式: FC6H3(CH3)B(OH)2

详细说明

Sigma Aldrich - 483567

Other Notes
含不定量的酸酐
包装
5, 25 g in glass bottle
Application
Reactant for:
• Preparation of lipophilic-tailed monocationic inhibitors of neuronal nitric oxide synthase1
• Stereoselective desymmetrizing rhodium-catalyzed allylic arylation2
• Solvent free catalytic C-H functionalization reactions3
• Homocoupling reactions4
• Suzuki-Miyaura cross-coupling and Heck reactions under air5