1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ5,3-imidazol-1-ylium; tetrafluoroboranuide

• ChemBase ID: 140866
• Molecular Formular: C21H27BF4N2
• Molecular Mass: 394.2570928
• Monoisotopic Mass: 394.22034215
• SMILES: [B-](F)(F)(F)F.Cc1cc(c(c(c1)C)N1CC[N+](=C1)c1c(cc(cc1C)C)C)C
• Canonical SMILES: F[B-](F)(F)F.Cc1cc(C)c(c(c1)C)N1CC[N+](=C1)c1c(C)cc(cc1C)C
• InChI: InChI=1S/C21H27N2.BF4/c1-14-9-16(3)20(17(4)10-14)22-7-8-23(13-22)21-18(5)11-15(2)12-19(21)6;2-1(3,4)5/h9-13H,7-8H2,1-6H3;/q+1;-1
• InChIKey: VNRDQIOMNLIVQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium; tetrafluoroboranuide; 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-3H-1λ^5-imidazol-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium tetrafluoroborate; 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydro-1λ^5-imidazol-1-ylium tetrafluoroborate
• Synonyms: SIMes-HBF4; 4,5-Dihydro-1,3-bis(2,4,6-trimethylphenyl)-1H-imidazolium tetrafluoroborate(1-); 4,5-Dihydro-1,3-dimesityl-1H-imidazolium tetrafluoroborate; 4,5-Dihydro-1,3-dimesitylimidazolium tetrafluoroborate; 1,3-Bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate; 1,3-bis(2,4,6-trimethylphenyl)-4,5-dihydroimidazolium tetrafluoroborate; 4,5-二氢-1,3-双(2,4,6-三甲基苯基)-1H-咪唑鎓四氟硼酸盐(1-); 4,5-二氢-1,3-双(2,4,6-三甲基苯基)-1H-咪唑鎓四氟硼酸盐; 4,5-二氢-1,3-双(2,4,6-三甲基苯基)咪唑鎓四氟硼酸盐; 1,3-双(2,4,6-三甲基苯基)-4,5-二氢咪唑鎓四氟硼酸盐

Database IDs

• CAS Number: 245679-18-9
• MDL Number: MFCD02684542
• PubChem SID: 162235104
• PubChem CID: 2734213

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.944707
• LogD (pH = 7.4): 2.944707
• Log P: 2.944707
• Molar Refractivity: 111.7865 cm^3
• Polarizability: 37.47347 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 290-296 °C

Safety Information

• European Hazard Symbols: Corrosive (C)
• UN Number: 1759
• German water hazard class: 3
• Hazard Class: 8
• Packing Group: 2
• Risk Statements: 20-34
• Safety Statements: 26-36/37/39-45
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H314-H332
• GHS Precautionary statements: P280-P305 + P351 + P338-P310
• Personal Protective Equipment: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 1759 8/PG 2

Product Information

• Purity: 95%; 98%
• Empirical Formula (Hill Notation): C21H27BF4N2

DETAILS

Sigma Aldrich - 693545

Packaging
1, 5 g in poly bottle