potassium benzyltrifluoroboranuide

• ChemBase编号: 97996
• 分子式: C7H7BF3K
• 平均质量: 198.0349896
• 单一同位素质量: 198.02299696
• SMILES: [B-](Cc1ccccc1)(F)(F)F.[K+]
• Canonical SMILES: F[B-](Cc1ccccc1)(F)F.[K+]
• InChI: InChI=1S/C7H7BF3.K/c9-8(10,11)6-7-4-2-1-3-5-7;/h1-5H,6H2;/q-1;+1
• InChIKey: WGHDAVWURFVTQC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: potassium benzyltrifluoroboranuide
• IUPAC传统名: potassium benzyltrifluoroboranuide; potassium ion benzyltrifluoroboranuide
• 别名: 苄基三氟硼酸钾; Potassium benzyltrifluoroborate; Potassium benzyltrifluoroborate

登记号

• CAS号: 329976-73-0
• MDL号: MFCD03427261
• PubChem SID: 162084470; 24880073
• PubChem CID: 23692459

理论计算性质

• 质子受体: 0
• 质子供体: 0
• LogD (pH = 5.5): 2.2854
• LogD (pH = 7.4): 2.2854
• Log P: 2.2854
• 摩尔折射率: 34.5656 cm^3
• 极化性: 13.686961 Å^3
• 极化表面积: 0.0 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: >300 °C(lit.); >300°C

安全信息

• 保存注意事项: Harmful/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: 26-36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%
• 线性分子式: C6H5CH2BF3K

详细说明

Sigma Aldrich - 563056

包装
1, 5 g in poly bottle
Application
Organotrifluoroborate involved in:
• Oxidation1,2
• Ritter-type amidation with nitriles3
• Photo-allylation / photo-benzylation of carbonyl compounds4
• Stereoselective nucleophilic addition5
• Suzuki cross-coupling6Organotrifluoroborates as versatile and stable boronic acid surrogates
Protocols & Applications
Suzuki Cross-Coupling using Organotrifluoroborates as Potent Boronic Acid Surrogates