1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1λ5-imidazol-1-ylium; tetrafluoroboranuide

• ChemBase ID: 140867
• Molecular Formular: C27H39BF4N2
• Molecular Mass: 478.4165728
• Monoisotopic Mass: 478.31424254
• SMILES: [B-](F)(F)(F)F.CC(C)c1cccc(c1N1CC[N+](=C1)c1c(cccc1C(C)C)C(C)C)C(C)C
• Canonical SMILES: F[B-](F)(F)F.CC(c1cccc(c1N1CC[N+](=C1)c1c(cccc1C(C)C)C(C)C)C(C)C)C
• InChI: InChI=1S/C27H39N2.BF4/c1-18(2)22-11-9-12-23(19(3)4)26(22)28-15-16-29(17-28)27-24(20(5)6)13-10-14-25(27)21(7)8;2-1(3,4)5/h9-14,17-21H,15-16H2,1-8H3;/q+1;-1
• InChIKey: KFZBJQUHHALFSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1λ^5-imidazol-1-ylium; tetrafluoroboranuide; 1,3-bis[2,6-bis(propan-2-yl)phenyl]-4,5-dihydro-3H-1λ^5,3-imidazol-1-ylium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1λ^5-imidazol-1-ylium tetrafluoroborate; 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydro-1λ^5,3-imidazol-1-ylium tetrafluoroborate
• Synonyms: 1,3-bis(2,6-diisopropylphenyl)-4,5-dihydroimidazolium tetrafluoroborate; SIPr-HBF4; 4,5-Dihydro-1,3-bis(2,6-diisopropylphenyl)imidazolium tetrafluoroborate; N,N′-Bis(2,6-diisopropylphenyl)dihydroimidazolium tetrafluoroborate; 1,3-Bis(2,6-diisopropylphenyl)-4,5-dihydroimidazolium tetrafluoroborate; 4,5-二氢-1,3-双(2,6-二异丙苯基)咪唑鎓四氟硼酸盐; N,N′-双(2,6-二异丙苯基)二氢咪唑鎓四氟硼酸盐; 1,3-双(2,6-二异丙苯基)-4,5-二氢咪唑四氟硼酸盐

Database IDs

• CAS Number: 282109-83-5
• MDL Number: MFCD03412153
• PubChem SID: 162235105
• PubChem CID: 11375006

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.8442154
• LogD (pH = 7.4): 4.8442154
• Log P: 4.8442154
• Molar Refractivity: 138.3025 cm^3
• Polarizability: 48.709724 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300

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): C27H39BF4N2

DETAILS

Sigma Aldrich - 693553

Packaging
1, 5 g in poly bottle