(2,3,4,5-tetrafluorophenyl)boronic acid

• ChemBase编号: 93800
• 分子式: C6H3BF4O2
• 平均质量: 193.8914328
• 单一同位素质量: 194.01622262
• SMILES: B(c1c(c(c(c(c1)F)F)F)F)(O)O
• Canonical SMILES: OB(c1cc(F)c(c(c1F)F)F)O
• InChI: InChI=1S/C6H3BF4O2/c8-3-1-2(7(12)13)4(9)6(11)5(3)10/h1,12-13H
• InChIKey: GXGSBMNUHWAXHP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2,3,4,5-tetrafluorophenyl)boronic acid
• IUPAC传统名: 2,3,4,5-tetrafluorophenylboronic acid
• 别名: 2,3,4,5-四氟苯硼酸; 2,3,4,5-tetrafluorobenzeneboronic acid; 2,3,4,5-Tetrafluorobenzeneboronic acid; 2,3,4,5-Tetrafluorophenylboronic acid; 2,3,4,5-Tetrafluorophenylboronic acid; 2,3,4,5-Tetrafluorophenylboronic acid; 2,3,4,5-Tetrafluorobenzeneboronic acid

登记号

• CAS号: 179923-32-1
• MDL号: MFCD04039308
• Beilstein号: 8554485
• PubChem SID: 162080466
• PubChem CID: 2783273

理论计算性质

• Acid pKa: 7.960335
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.196306
• LogD (pH = 7.4): 2.0926597
• Log P: 2.1978
• 摩尔折射率: 31.4691 cm^3
• 极化性: 12.872337 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: 264-269 °C; ca 250-255°C

安全信息

• 保存注意事项: 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: 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P280G-P305+P351+P338
• 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%; 97%; 98%
• Empirical Formula (Hill Notation): C6H3BF4O2

详细说明

Sigma Aldrich - 696587

Other Notes
可能含有不定量的酸酐
包装
1 g in glass bottle
250 mg in glass bottle
Application
Reactant for:
• Base-catalyzed hydrodeboration and deuterodeboration1Catalyst for:
• Amidation reactions2