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

• ChemBase ID: 140331
• Molecular Formular: C11H21BF4N2
• Molecular Mass: 268.1024528
• Monoisotopic Mass: 268.17339196
• SMILES: [B-](F)(F)(F)F.CC(C)(C)n1cc[n+](c1)C(C)(C)C
• Canonical SMILES: CC(n1cc[n+](c1)C(C)(C)C)(C)C.F[B-](F)(F)F
• InChI: InChI=1S/C11H21N2.BF4/c1-10(2,3)12-7-8-13(9-12)11(4,5)6;2-1(3,4)5/h7-9H,1-6H3;/q+1;-1
• InChIKey: OOFLHRYFPBGTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-di-tert-butyl-1H-imidazol-3-ium; tetrafluoroboranuide
• IUPAC Traditional name: 1,3-di-tert-butylimidazol-1-ium tetrafluoroborate
• Synonyms: 1,3-Bis(tert-butyl)-imidazol-2-ylidinium tetrafluoroborate; N,N′-Bis(tert-butyl)imidazolium tetrafluoroborate; 1,3-Di-tert-butylimidazolium tetrafluoroborate; 1,3-双(叔丁基)-咪唑-2-四氟硼酸盐; N,N′-双(叔丁基)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: 263163-17-3
• MDL Number: MFCD07784425
• PubChem SID: 162234575; 24884170
• PubChem CID: 16217979

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): -1.3619572
• LogD (pH = 7.4): -1.3619572
• Log P: -1.3619572
• Molar Refractivity: 56.4639 cm^3
• Polarizability: 21.976225 Å^3
• Polar Surface Area: 8.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157-198 °C

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: 97%
• Empirical Formula (Hill Notation): C11H21N2 · BF4

DETAILS

Sigma Aldrich - 659983

Packaging
1, 5 g in glass bottle