3-ethenyl-1-(prop-2-en-1-yl)-2,3-dihydro-1H-imidazol-1-ium; tetrafluoroboranuide

• ChemBase ID: 798406
• Molecular Formular: C8H12BF4N2
• Molecular Mass: 222.9988928
• Monoisotopic Mass: 223.10296667
• SMILES: F[B-](F)(F)F.[N+]1(CN(C=C1)C=C)CC=C
• Canonical SMILES: F[B-](F)(F)F.C=CC[N+]1C=CN(C1)C=C
• InChI: InChI=1S/C8H12N2.BF4/c1-3-5-10-7-6-9(4-2)8-10;2-1(3,4)5/h3-4,6-7H,1-2,5,8H2;/q;-1/p+1
• InChIKey: QLOWYOGULSDOGC-UHFFFAOYSA-O

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethenyl-1-(prop-2-en-1-yl)-2,3-dihydro-1H-imidazol-1-ium; tetrafluoroboranuide
• IUPAC Traditional name: 3-ethenyl-1-(prop-2-en-1-yl)-1,2-dihydroimidazol-1-ium tetrafluoroborate
• Synonyms: 3-ethenyl-1-(2-propen-1-yl)-1h-imidazolium tetrafluoroborate

Database IDs

• CAS Number: 936030-54-5

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4484076
• LogD (pH = 7.4): 1.4572649
• Log P: 1.457379
• Molar Refractivity: 54.0971 cm^3
• Polarizability: 16.629599 Å^3
• Polar Surface Area: 7.68 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%