2-nitrobenzene-1-diazonium trifluoroborane fluoride

• ChemBase ID: 175191
• Molecular Formular: C6H4BF4N3O2
• Molecular Mass: 236.9194728
• Monoisotopic Mass: 237.03326966
• SMILES: c1cccc(c1[N+](=O)[O-])[N+]#N.B(F)(F)F.[F-]
• Canonical SMILES: FB(F)F.N#[N+]c1ccccc1[N+](=O)[O-].[F-]
• InChI: InChI=1S/C6H4N3O2.BF3.FH/c7-8-5-3-1-2-4-6(5)9(10)11;2-1(3)4;/h1-4H;;1H/q+1;;/p-1
• InChIKey: JHBUQDMTRWSDTI-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-nitrobenzene-1-diazonium trifluoroborane fluoride
• IUPAC Traditional name: 2-nitrobenzenediazonium boron trifluoride fluoride
• Synonyms: o-Nitrophenyl Diazonium Tetrafluoroborate; 2-Nitrobenzenediazonium Tetrafluoroborate

Database IDs

• CAS Number: 365-33-3
• PubChem SID: 164231101
• PubChem CID: 71751044

CALCULATED PROPERTIES

• Acid pKa: 17.61552
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7497234
• LogD (pH = 7.4): 1.7497234
• Log P: 1.7497234
• Molar Refractivity: 59.0288 cm^3
• Polarizability: 13.59522 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Brown Powder