2-[2-(trifluoromethoxy)phenyl]benzene-1-diazonium; hexafluorostibanuide

• ChemBase ID: 97471
• Molecular Formular: C13H8F9N2OSb
• Molecular Mass: 500.9610488
• Monoisotopic Mass: 499.95310687
• SMILES: O(c1ccccc1c1ccccc1[N+]#N)C(F)(F)F.F[Sb-](F)(F)(F)(F)F
• Canonical SMILES: F[Sb-](F)(F)(F)(F)F.N#[N+]c1ccccc1c1ccccc1OC(F)(F)F
• InChI: InChI=1S/C13H8F3N2O.6FH.Sb/c14-13(15,16)19-12-8-4-2-6-10(12)9-5-1-3-7-11(9)18-17;;;;;;;/h1-8H;6*1H;/q+1;;;;;;;+5/p-6
• InChIKey: KXXILDMRVYWLKI-UHFFFAOYSA-H

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(trifluoromethoxy)phenyl]benzene-1-diazonium; hexafluorostibanuide
• IUPAC Traditional name: 2-[2-(trifluoromethoxy)phenyl]benzenediazonium; hexafluorostibanuide
• Synonyms: 2-(Trifluoromethoxy)biphenyl-2'-diazonium hexafluoroantimonate

Database IDs

• CAS Number: 175676-17-2
• MDL Number: MFCD01073547
• PubChem SID: 162084078
• PubChem CID: 2777263

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.8880763
• LogD (pH = 7.4): 4.8880763
• Log P: 4.8880763
• Molar Refractivity: 79.9106 cm^3
• Polarizability: 24.30707 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false