[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid

• ChemBase编号: 99589
• 分子式: C5H6BF3N2O2
• 平均质量: 193.9195496
• 单一同位素质量: 194.0474425
• SMILES: n1(c(cc(n1)C(F)(F)F)B(O)O)C
• Canonical SMILES: OB(c1cc(nn1C)C(F)(F)F)O
• InChI: InChI=1S/C5H6BF3N2O2/c1-11-4(6(12)13)2-3(10-11)5(7,8)9/h2,12-13H,1H3
• InChIKey: XPUNXPPXMANQGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]boronic acid
• IUPAC传统名: 2-methyl-5-(trifluoromethyl)pyrazol-3-ylboronic acid
• 别名: 5-Borono-1-methyl-3-(trifluoromethyl)-1H-pyrazole; 1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-boronic acid; 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid; 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid; 1-Methyl-3-trifluoromethyl-1H-pyrazole-5-boronic acid

登记号

• CAS号: 344591-91-9
• MDL号: MFCD08701785
• PubChem SID: 162085852
• PubChem CID: 12056713

理论计算性质

• Acid pKa: 8.586514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.1379461
• LogD (pH = 7.4): 1.1110612
• Log P: 1.1383
• 摩尔折射率: 44.3619 cm^3
• 极化性: 13.646893 Å^3
• 极化表面积: 58.28 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: 132-137 °C; 138°C

安全信息

• 保存注意事项: Harmful/Irritant/Store at -20°C/Store under Argon
• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: 97%; 98%
• Empirical Formula (Hill Notation): C5H6BF3N2O2

详细说明

Sigma Aldrich - 731730

包装
1 g in glass bottle
250 mg in glass bottle