potassium (2-bromopyridin-3-yl)trifluoroboranuide

• ChemBase编号: 143528
• 分子式: C5H3BBrF3KN
• 平均质量: 263.8925296
• 单一同位素质量: 262.91310784
• SMILES: [B-](c1cccnc1Br)(F)(F)F.[K+]
• Canonical SMILES: Brc1ncccc1[B-](F)(F)F.[K+]
• InChI: InChI=1S/C5H3BBrF3N.K/c7-5-4(6(8,9)10)2-1-3-11-5;/h1-3H;/q-1;+1
• InChIKey: HEDPVDPUNQXJGE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: potassium (2-bromopyridin-3-yl)trifluoroboranuide
• IUPAC传统名: potassium (2-bromopyridin-3-yl)trifluoroboranuide
• 别名: Potassium 2-bromopyridin-3-yl-trifluoroborate; Potassium(2-bromopyridin-3-yl)trifluoroborate; Potassium-2-bromo-3-pyridyltrifluoroborate; Potassium 2-bromopyridine-3-trifluoroborate

登记号

• MDL号: MFCD18252682
• PubChem SID: 162237747
• PubChem CID: 71310974

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): 2.0070536
• LogD (pH = 7.4): 2.0070994
• Log P: 2.0071
• 摩尔折射率: 36.2863 cm^3
• 极化性: 14.335637 Å^3
• 极化表面积: 12.89 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: 250-255 °C

安全信息

• 德国WGK号: nwg

产品相关信息

• 纯度: 97%
• Empirical Formula (Hill Notation): C5H3BBrF3KN

详细说明

Sigma Aldrich - 728799

包装
1 g in glass bottle
250 mg in glass bottle
Application
Organotrifluoroborates as versatile and stable boronic acid surrogates