(2,3,5,6-tetrafluoro-4-methoxyphenyl)boronic acid

• ChemBase编号: 142489
• 分子式: C7H5BF4O3
• 平均质量: 223.9174128
• 单一同位素质量: 224.0267873
• SMILES: B(c1c(c(c(c(c1F)F)OC)F)F)(O)O
• Canonical SMILES: COc1c(F)c(F)c(c(c1F)F)B(O)O
• InChI: InChI=1S/C7H5BF4O3/c1-15-7-5(11)3(9)2(8(13)14)4(10)6(7)12/h13-14H,1H3
• InChIKey: AVCUUTFGJGZDMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3,5,6-tetrafluoro-4-methoxyphenyl)boronic acid
• IUPAC传统名: 2,3,5,6-tetrafluoro-4-methoxyphenylboronic acid
• 别名: 4-甲氧基-2,3,5,6-四氟苯基硼酸; 4-Methoxy-2,3,5,6-tetrafluorophenylboronic acid; (2,3,5,6-Tetrafluoro-4-methoxyphenyl)boronic Acid; B-(2,3,5,6-Tetrafluoro-4-methoxyphenyl)boronic Acid; 4-Methoxy-2,3,5,6-tetrafluorophenylboronic Acid

登记号

• CAS号: 871126-20-4
• MDL号: MFCD07784386
• PubChem SID: 162236718; 24884277
• PubChem CID: 16218043

理论计算性质

• Acid pKa: 7.546278
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.9412344
• LogD (pH = 7.4): 1.7113922
• Log P: 1.9451
• 摩尔折射率: 37.9323 cm^3
• 极化性: 15.426183 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: 144-149 °C

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: ≥95%
• Empirical Formula (Hill Notation): C7H5BF4O3

详细说明

Sigma Aldrich - 657301

包装
2, 10 g in glass bottle

Toronto Research Chemicals - M268650

A phenylboronic acid derivative.