4-fluorobenzene-1-diazonium trifluoroborane fluoride

• ChemBase ID: 169083
• Molecular Formular: C6H4BF5N2
• Molecular Mass: 209.912376
• Monoisotopic Mass: 210.03876964
• SMILES: c1(ccc(cc1)[N+]#N)F.B(F)(F)F.[F-]
• Canonical SMILES: Fc1ccc(cc1)[N+]#N.FB(F)F.[F-]
• InChI: InChI=1S/C6H4FN2.BF3.FH/c7-5-1-3-6(9-8)4-2-5;2-1(3)4;/h1-4H;;1H/q+1;;/p-1
• InChIKey: FOPWZBJZUOUYEK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-fluorobenzene-1-diazonium trifluoroborane fluoride
• IUPAC Traditional name: 4-fluorobenzenediazonium boron trifluoride fluoride
• Synonyms: 4-Fluorobenzenediazonium Tetrafluoroborate

Database IDs

• CAS Number: 459-45-0
• PubChem SID: 162263215
• PubChem CID: 71316810

CALCULATED PROPERTIES

• Acid pKa: 18.138346
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 1.9524412
• LogD (pH = 7.4): 1.9524412
• Log P: 1.9524412
• Molar Refractivity: 51.9205 cm^3
• Polarizability: 11.345654 Å^3
• Polar Surface Area: 28.15 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Water
• Apperance: Pale Brown Solid

DETAILS

Toronto Research Chemicals - F588325

An important metabolite of Benzene.

REFERENCES

• Muller, G., et al.: Anal. Hazard. Subst. Biol. Mater., 5, 143 (1997)