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

• ChemBase ID: 166880
• Molecular Formular: C6H4BF4N3O3
• Molecular Mass: 252.9188728
• Monoisotopic Mass: 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

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-5-nitrobenzene-1-diazonium trifluoroborane fluoride
• IUPAC Traditional name: 2-hydroxy-5-nitrobenzenediazonium boron trifluoride fluoride
• Synonyms: 2-Diazo-4-nitrophenol Fluoroborate Salt; 2-Hydroxy-5-nitro-benzenediazonium Fluoroborate Salt

Database IDs

• PubChem SID: 162261013
• PubChem CID: 71315919

CALCULATED PROPERTIES

• Acid pKa: 1.8553559
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.9746594
• LogD (pH = 7.4): 3.9747562
• Log P: 1.4461582
• Molar Refractivity: 61.0097 cm^3
• Polarizability: 14.275679 Å^3
• Polar Surface Area: 94.2 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Dark Yellow Solid