potassium trifluoro(1H-pyrazol-5-yl)boranuide

• ChemBase编号: 142990
• 分子式: C3H3BF3KN2
• 平均质量: 173.9738296
• 单一同位素质量: 173.99784485
• SMILES: [B-](c1cc[nH]n1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](c1cc[nH]n1)(F)F.[K+]
• InChI: InChI=1S/C3H3BF3N2.K/c5-4(6,7)3-1-2-8-9-3;/h1-2H,(H,8,9);/q-1;+1
• InChIKey: QNHYBMZHGRWURK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: potassium trifluoro(1H-pyrazol-5-yl)boranuide; potassium trifluoro(1H-pyrazol-3-yl)boranuide
• IUPAC传统名: potassium trifluoro(2H-pyrazol-3-yl)boranuide; potassium trifluoro(1H-pyrazol-3-yl)boranuide
• 别名: 吡唑-5-三氟硼酸钾; 1H-吡唑-5-三氟硼酸钾; 吡唑-5-三氟硼酸钾; 1H-吡唑-3-三氟硼酸钾; Potassium pyrazole-5-trifluoroborate; Potassium 1H-pyrazole-5-trifluoroborate; Potassium pyrazole-5-trifluoroborate; Potassium 1H-pyrazole-3-trifluoroborate

登记号

• CAS号: 1013640-87-3
• MDL号: MFCD09992890
• PubChem SID: 162237216
• PubChem CID: 25212877

理论计算性质

• Acid pKa: 13.87792
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 0.3970319
• LogD (pH = 7.4): 0.3997649
• Log P: 0.3998
• 摩尔折射率: 22.9189 cm^3
• 极化性: 9.017025 Å^3
• 极化表面积: 28.68 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: 196-200 °C

安全信息

• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/38; 36/37/38
• 安全公开号: 26; 26-37
• TSCA收录: 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P305 + P351 + P338

产品相关信息

• 纯度: 95%
• Empirical Formula (Hill Notation): C3H3BF3KN2

详细说明

Sigma Aldrich - 711144

包装
1 g in glass bottle
250 mg in glass bottle
Application
An Organotrifluoroborate involved in Suzuki-Miyaura cross-coupling reactions1Organotrifluoroborates as versatile and stable boronic acid surrogates.