1,3-Di-tert-butylimidazolium Tetrafluoroborate - ≥98%(HPLC)(N) , CAS No.263163-17-3

CAS: 263163-17-3 Cat. No.: D155598 Molecular Weight: 268.11 EC Number: 626-289-9 PubChem CID: 16217979

GRADE & PURITY ≥98%(HPLC)(N)

Synonyms

1,3-Di-tert-butyl-1H-imidazol-3-iumtetrafluoroborate | 1,3-Bis(tert-butyl)-imidazol-2-ylidinium tetrafluoroborate, N,N'-Bis(tert-butyl)imidazolium tetrafluoroborate | SY074563 | ItBu.HBF4 | 1,3-Di-tert-butyl-1H-imidazol-3-ium tetrafluoroborate | 1,3-Di-te

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

1,3-Di-tert-butylimidazolium tetrafluoroborate is an N-heterocyclic carbene (NHC) compound that can be prepared by reacting paraformaldehyde with tert-butyl amine and hydrogen tetrafluoroborate (35% in water).

Specifications

Synonyms

1, 3-Di-tert-butyl-1H-imidazol-3-iumtetrafluoroborate | 1, 3-Bis(tert-butyl)-imidazol-2-ylidinium tetrafluoroborate, N, N'-Bis(tert-butyl)imidazolium tetrafluoroborate | SY074563 | ItBu.HBF4 | 1, 3-Di-tert-butyl-1H-imidazol-3-ium tetrafluoroborate | 1, 3-Di-te

Specifications & Purity

≥98%(HPLC)(N)

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥98%(HPLC)(N)

Names and Identifiers

• Pubchem Sid: 488199277
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488199277
• Canonical Smiles: [B-](F)(F)(F)F.CC(C)(C)N1C=C[N+](=C1)C(C)(C)C
• IUPAC Name: 1,3-ditert-butylimidazol-1-ium;tetrafluoroborate
• InChIKey: OOFLHRYFPBGTPQ-UHFFFAOYSA-N
• 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
• Isomeric SMILES: [B-](F)(F)(F)F.CC(C)(C)N1C=C[N+](=C1)C(C)(C)C
• PubChem CID: 16217979
• Molecular Weight: 268.11
• Reaxy-Rn: 8805202

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 N-substituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: N-substituted imidazoles
• Alternative Parents: Heteroaromatic compounds Organic metalloid salts Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - Organic metalloid salt - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Sensitivity: Moisture sensitive
• Melt Point(°C): 210 °C
• Molecular Weight: 268.100 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 268.173 Da
• Monoisotopic Mass: 268.173 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 173.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

XLogP3