(2-fluoro-5-methoxyphenyl)boronic acid

• ChemBase编号: 68451
• 分子式: C7H8BFO3
• 平均质量: 169.9460232
• 单一同位素质量: 170.05505274
• SMILES: c1(c(ccc(c1)OC)F)B(O)O
• Canonical SMILES: COc1ccc(c(c1)B(O)O)F
• InChI: InChI=1S/C7H8BFO3/c1-12-5-2-3-7(9)6(4-5)8(10)11/h2-4,10-11H,1H3
• InChIKey: IPTZOWYBCLEBOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-fluoro-5-methoxyphenyl)boronic acid
• IUPAC传统名: 2-fluoro-5-methoxyphenylboronic acid
• 别名: 2-氟-5-甲氧基苯硼酸; 2-Fluoro-5-methoxyphenylboronic acid; 2-Fluoro-5-methoxyphenylboronic acid; 3-Borono-4-fluoroanisole; 2-Fluoro-5-methoxybenzeneboronic acid

登记号

• CAS号: 406482-19-7
• MDL号: MFCD04974115
• PubChem SID: 162034182; 24881669
• PubChem CID: 4157211

理论计算性质

• Acid pKa: 8.092612
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.5254978
• LogD (pH = 7.4): 1.4467199
• Log P: 1.5266
• 摩尔折射率: 37.2831 cm^3
• 极化性: 15.784711 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: 194-196 °C(lit.); 194-196°C

安全信息

• 保存注意事项: IRRITANT; Irritant/Keep Cold/Store under Argon
• 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: ≥95%; 95+%; 98%
• 线性分子式: FC6H3(OCH3)B(OH)2

详细说明

Sigma Aldrich - 597112

Other Notes
含不定量的酸酐
包装
5 g in glass bottle
Application
Reactant involved in:
• Friedel-Crafts alkylation of hydronaphthalenes1
• Suzuki-Miyaura cross-coupling reactions2,3
• Synthesis of 9,10-diarylanthracenes for use as molecular switches4
• Cross-coupling with carbazolyl or aryl halides5