1,3-Bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium tetrafluoroborate - ≥98% , CAS No.286014-25-3

CAS: 286014-25-3 Cat. No.: B588570 Molecular Weight: 476.41 PubChem CID: 11784822

GRADE & PURITY ≥98%

Synonyms

E?-imidazol-1-ylium tetrafluoroboranuide | 1,3-Bis(2,6-diisopropylphenyl)-1H-imidazol-3-iumtetrafluoroborate | 1,3-Bis[2,6-di(propan-2-yl)phenyl]-1H-imidazol-3-ium tetrafluoroborate | 1,3-bis[2,6-bis(propan-2-yl)phenyl]-3h-1 | C90159 | MFCD04971187 | 1,3-

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

E?-imidazol-1-ylium tetrafluoroboranuide | 1, 3-Bis(2, 6-diisopropylphenyl)-1H-imidazol-3-iumtetrafluoroborate | 1, 3-Bis[2, 6-di(propan-2-yl)phenyl]-1H-imidazol-3-ium tetrafluoroborate | 1, 3-bis[2, 6-bis(propan-2-yl)phenyl]-3h-1 | C90159 | MFCD04971187 | 1, 3-

Specifications & Purity

≥98%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥98%

Names and Identifiers

• Canonical Smiles: [B-](F)(F)(F)F.CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C
• IUPAC Name: 1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium;tetrafluoroborate
• InChIKey: NTJNPOPDNJTGKC-UHFFFAOYSA-N
• INCHI: 1S/C27H37N2.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/h9-21H,1-8H3;/q+1;-1
• Isomeric SMILES: [B-](F)(F)(F)F.CC(C)C1=C(C(=CC=C1)C(C)C)N2C=C[N+](=C2)C3=C(C=CC=C3C(C)C)C(C)C
• PubChem CID: 11784822
• Molecular Weight: 476.41

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Phenylimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles
• Direct Parent: Phenylimidazoles
• Alternative Parents: Phenylpropanes Cumenes N-substituted imidazoles Heteroaromatic compounds Organic metalloid salts Azacyclic compounds Organonitrogen compounds Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Phenylpropane - Cumene - Benzenoid - N-substituted imidazole - Monocyclic benzene moiety - Heteroaromatic compound - Azacycle - Organic metalloid salt - Organic nitrogen compound - Hydrocarbon derivative - Organic salt - Organonitrogen compound - Organic cation - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylimidazoles. These are polycyclic aromatic compounds containing a benzene ring linked to an imidazole ring through a CC or CN bond.
• 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

• Molecular Weight: 476.400 g/mol
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 476.299 Da
• Monoisotopic Mass: 476.299 Da
• Topological Polar Surface Area: 8.800 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 440.000
• 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