2-hydroxy-5-nitrobenzene-1-diazonium trifluoroborane fluoride

• ChemBase编号: 166880
• 分子式: C6H4BF4N3O3
• 平均质量: 252.9188728
• 单一同位素质量: 253.02818428
• SMILES: c1cc(c(cc1[N+](=O)[O-])[N+]#N)O.B(F)(F)F.[F-]
• Canonical SMILES: FB(F)F.N#[N+]c1cc(ccc1O)[N+](=O)[O-].[F-]
• InChI: InChI=1S/C6H3N3O3.BF3.FH/c7-8-5-3-4(9(11)12)1-2-6(5)10;2-1(3)4;/h1-3H;;1H
• InChIKey: DPEJBBDXHREDKE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-5-nitrobenzene-1-diazonium trifluoroborane fluoride
• IUPAC传统名: 2-hydroxy-5-nitrobenzenediazonium boron trifluoride fluoride
• 别名: 2-Diazo-4-nitrophenol Fluoroborate Salt; 2-Hydroxy-5-nitro-benzenediazonium Fluoroborate Salt

登记号

• PubChem SID: 162261013
• PubChem CID: 71315919

理论计算性质

• Acid pKa: 1.8553559
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.9746594
• LogD (pH = 7.4): 3.9747562
• Log P: 1.4461582
• 摩尔折射率: 61.0097 cm^3
• 极化性: 14.275679 Å^3
• 极化表面积: 94.2 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

• 溶解度: Water
• 外观: Dark Yellow Solid