1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole

• ChemBase编号: 143400
• 分子式: C11H16BF3N2O2
• 平均质量: 276.0631496
• 单一同位素质量: 276.12569282
• SMILES: B1(OC(C(O1)(C)C)(C)C)c1cc(nn1C)C(F)(F)F
• Canonical SMILES: FC(c1cc(n(n1)C)B1OC(C(O1)(C)C)(C)C)(F)F
• InChI: InChI=1S/C11H16BF3N2O2/c1-9(2)10(3,4)19-12(18-9)8-6-7(11(13,14)15)16-17(8)5/h6H,1-5H3
• InChIKey: CQKAWCKCEPHXAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole
• IUPAC传统名: 1-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole
• 别名: 1-甲基-3-三氟甲基吡唑-5-硼酸频哪醇酯; 1-Methyl-3-trifluoromethylpyrazole-5-boronic acid pinacol ester; 1-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)-1H-pyrazole; 1-METHYL-3-(TRIFLUOROMETHYL)PYRAZOLE-5-BORONIC ACID PINACOL ESTER

登记号

• CAS号: 1025719-23-6
• MDL号: MFCD12022323
• PubChem SID: 162237620
• PubChem CID: 46738026

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.3988998
• LogD (pH = 7.4): 3.3989
• Log P: 3.3989
• 摩尔折射率: 69.4715 cm^3
• 极化性: 23.796665 Å^3
• 极化表面积: 36.28 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: 64-68 °C

安全信息

• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302
• 保存温度: 2-8°C

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H16BF3N2O2

详细说明

Sigma Aldrich - 720801

包装
250 mg in glass bottle