2-(trifluoromethyl)-1H-1,3-benzodiazole perchlorate

• ChemBase ID: 798371
• Molecular Formular: C8H5ClF3N2O4-
• Molecular Mass: 285.5845096
• Monoisotopic Mass: 284.98899399
• SMILES: [Cl](=O)(=O)(=O)[O-].c12[nH]c(nc1cccc2)C(F)(F)F
• Canonical SMILES: FC(c1nc2c([nH]1)cccc2)(F)F.[O-][Cl](=O)(=O)=O
• InChI: InChI=1S/C8H5F3N2.ClHO4/c9-8(10,11)7-12-5-3-1-2-4-6(5)13-7;2-1(3,4)5/h1-4H,(H,12,13);(H,2,3,4,5)/p-1
• InChIKey: RUADMLGKSBKOPR-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trifluoromethyl)-1H-1,3-benzodiazole perchlorate
• IUPAC Traditional name: 2-CF3 benzimidazole perchlorate
• Synonyms: 2-(trifluoromethyl)benzimidazole perchlorate

Database IDs

• CAS Number: 2085477

CALCULATED PROPERTIES

• Acid pKa: 9.2354555
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5137465
• LogD (pH = 7.4): 2.5093627
• Log P: 2.5148973
• Molar Refractivity: 40.4194 cm^3
• Polarizability: 15.727447 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%