1,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

• ChemBase编号: 77970
• 分子式: C11H19BN2O2
• 平均质量: 222.09176
• 单一同位素质量: 222.15395826
• SMILES: n1(cc(B2OC(C(O2)(C)C)(C)C)c(n1)C)C
• Canonical SMILES: Cn1nc(c(c1)B1OC(C(O1)(C)C)(C)C)C
• InChI: InChI=1S/C11H19BN2O2/c1-8-9(7-14(6)13-8)12-15-10(2,3)11(4,5)16-12/h7H,1-6H3
• InChIKey: FBNAMBTYMSWTIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
• IUPAC传统名: 1,3-dimethyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
• 别名: 1,3-Dimethylpyrazole-4-boronic acid pinacol ester; 1,3-Dimethyl-1H-pyrazole-4-boronic acid,pinacol ester; 1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole; 1,3-Dimethyl-1H-pyrazole-4-boronic acid, pinacol ester; 1,3-Dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole

登记号

• CAS号: 1046832-21-6
• MDL号: MFCD09864190
• PubChem SID: 162042809
• PubChem CID: 42647316

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.3446085
• LogD (pH = 7.4): 2.3448963
• Log P: 2.3449
• 摩尔折射率: 69.208 cm^3
• 极化性: 24.33869 Å^3
• 极化表面积: 36.28 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: 70-76 °C; 70-76°C

安全信息

• 保存注意事项: Harmful/Irritant/Store under Argon
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C11H19BN2O2

详细说明

Sigma Aldrich - 709948

包装
1 g in glass bottle