1,3-Di-tert-butylimidazol-2-ylidene - ≥98% , CAS No.157197-53-0

CAS: 157197-53-0 Cat. No.: D138310 Molecular Weight: 180.30 EC Number: 677-194-4

GRADE & PURITY ≥98%

Synonyms

DTXSID20449891 | 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide | 1,3-Di-tert-butyl-1H-imidazol-3-ium-2-ide | A907664 | AS-65263 | 1,3-Di-tert-butylimidazol-2-ylidene | 1,3-DI-T-BUTYLIMIDAZOL-2-YLIDENE | ItBu | AKOS016000611 | SC11706 | MFCD03788921 | D3472 | 1

Storage

Store at -20°C,Argon charged

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID20449891 | 1, 3-ditert-butyl-2H-imidazol-1-ium-2-ide | 1, 3-Di-tert-butyl-1H-imidazol-3-ium-2-ide | A907664 | AS-65263 | 1, 3-Di-tert-butylimidazol-2-ylidene | 1, 3-DI-T-BUTYLIMIDAZOL-2-YLIDENE | ItBu | AKOS016000611 | SC11706 | MFCD03788921 | D3472 | 1

Specifications & Purity

≥98%

Storage

Store at -20°C, Argon charged

Shipped In

Ice chest + Ice pads

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

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)N1C=C[N+](=[C-]1)C(C)(C)C
• IUPAC Name: 1,3-ditert-butyl-2H-imidazol-1-ium-2-ide
• InChIKey: FENRCIKTFREPGS-UHFFFAOYSA-N
• INCHI: 1S/C11H20N2/c1-10(2,3)12-7-8-13(9-12)11(4,5)6/h7-8H,1-6H3
• Isomeric SMILES: CC(C)(C)N1C=C[N+](=[C-]1)C(C)(C)C
• Molecular Weight: 180.30
• Reaxy-Rn: 6648323
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=6648323&ln=

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 Azacyclic compounds Organonitrogen compounds Organic salts Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-substituted imidazole - Heteroaromatic compound - Azacycle - 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 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: Air Sensitive,Moisture Sensitive,Heat Sensitive
• Molecular Weight: 180.290 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 180.163 Da
• Monoisotopic Mass: 180.163 Da
• Topological Polar Surface Area: 6.300 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 222.000
• 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: 1