4-nitrobenzene-1-diazonium trifluoroborane fluoride

• ChemBase ID: 175192
• Molecular Formular: C6H4BF4N3O2
• Molecular Mass: 236.9194728
• Monoisotopic Mass: 237.03326966
• SMILES: c1(ccc(cc1)[N+]#N)[N+](=O)[O-].B(F)(F)F.[F-]
• Canonical SMILES: FB(F)F.N#[N+]c1ccc(cc1)[N+](=O)[O-].[F-]
• InChI: InChI=1S/C6H4N3O2.BF3.FH/c7-8-5-1-3-6(4-2-5)9(10)11;2-1(3)4;/h1-4H;;1H/q+1;;/p-1
• InChIKey: QZEYHCSIEPCFTJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-nitrobenzene-1-diazonium trifluoroborane fluoride
• IUPAC Traditional name: 4-nitrobenzenediazonium boron trifluoride fluoride
• Synonyms: p-Nitrophenyl Diazonium Fluoroborate; NSC 63909; 4-Nitrobenzenediazonium Tetrafluoroborate

Database IDs

• CAS Number: 456-27-9
• PubChem SID: 164231102
• PubChem CID: 15430808

CALCULATED PROPERTIES

• Acid pKa: 16.521437
• 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: 13.5892935 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Water
• Apperance: Yellow Solid
• Melting Point: >129°C (dec.)

Safety Information

• Storage Condition: -20°C Freezer