3-methyl-4-nitrobenzene-1-diazonium trifluoroborane fluoride

• ChemBase ID: 173858
• Molecular Formular: C7H6BF4N3O2
• Molecular Mass: 250.9460528
• Monoisotopic Mass: 251.04891973
• SMILES: c1(ccc(cc1C)[N+]#N)[N+](=O)[O-].B(F)(F)F.[F-]
• Canonical SMILES: FB(F)F.N#[N+]c1ccc(c(c1)C)[N+](=O)[O-].[F-]
• InChI: InChI=1S/C7H6N3O2.BF3.FH/c1-5-4-6(9-8)2-3-7(5)10(11)12;2-1(3)4;/h2-4H,1H3;;1H/q+1;;/p-1
• InChIKey: HLVQIFYQLNQNQY-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-nitrobenzene-1-diazonium trifluoroborane fluoride
• IUPAC Traditional name: 3-methyl-4-nitrobenzenediazonium boron trifluoride fluoride
• Synonyms: 3-Methyl-4-nitrobenzenediazonium Tetrafluoroborate

Database IDs

• CAS Number: 24964-88-3
• PubChem SID: 164229768
• PubChem CID: 71750406

CALCULATED PROPERTIES

• Acid pKa: 17.564558
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.263145
• LogD (pH = 7.4): 2.263145
• Log P: 2.263145
• Molar Refractivity: 64.07 cm^3
• Polarizability: 15.340326 Å^3
• Polar Surface Area: 73.97 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMF; DMSO
• Apperance: Brown Crystalline Solid
• Melting Point: 112-115°C