1,3-di-tert-butyl-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide

• ChemBase ID: 97795
• Molecular Formular: C11H23BF4N2
• Molecular Mass: 270.1183328
• Monoisotopic Mass: 270.18904203
• SMILES: [N+]1(=CN(CC1)C(C)(C)C)C(C)(C)C.[B-](F)(F)(F)F
• Canonical SMILES: CC(N1CC[N+](=C1)C(C)(C)C)(C)C.F[B-](F)(F)F
• InChI: InChI=1S/C11H23N2.BF4/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;2-1(3,4)5/h9H,7-8H2,1-6H3;/q+1;-1
• InChIKey: UWHWVDXEPKIADD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl-4,5-dihydro-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-di-tert-butyl-4,5-dihydroimidazol-1-ium tetrafluoroborate
• Synonyms: 1,3-Bis(tert-butyl)-4,5-dihydro-1H-imidazolium tetrafluoroborate; N,N′-Bis(tert-butyl)dihydroimidazolium tetrafluoroborate; 1,3-Di-tert-butylimidazolinium tetrafluoroborate; 1,3-Di(tert-butyl)-4,5-dihydro-1H-imidazol-3-ium tetrafluoroborate; N,N'-Bis(tert-butyl)dihydroimidazolium tetrafluoroborate; 1,3-Bis(tert-butyl)-1H-imidazolin-3-ium tetrafluoroborate; 1,3-双(叔丁基)-4,5-二氢-1H-咪唑鎓四氟硼酸盐; N,N′-双(叔丁基)二氢咪唑鎓四氟硼酸盐; 1,3-二叔丁基咪唑鎓四氟硼酸盐

Database IDs

• CAS Number: 137581-21-6
• MDL Number: MFCD08276802
• PubChem SID: 24884449; 162084344
• PubChem CID: 499189

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -1.8259692
• LogD (pH = 7.4): -1.8259692
• Log P: -1.8259692
• Molar Refractivity: 68.8744 cm^3
• Polarizability: 22.424889 Å^3
• Polar Surface Area: 6.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant/Moisture Sensitive/Store under Argon
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%
• Empirical Formula (Hill Notation): C11H23N2 · BF4

DETAILS

Sigma Aldrich - 659991

Packaging
1 g in glass bottle
Application

• Reactant for preparation of silver and rhodium complexes of stable monomeric imidazolidinylidenes
N-Heterocyclic Carbene Ligands