5-Vinyl-1H-imidazole - ≥95%, stabilized with TBC , CAS No.3718-04-5

CAS: 3718-04-5 Cat. No.: V691738 Molecular Weight: 94.11 EC Number: 959-455-7 PubChem CID: 271079

GRADE & PURITY ≥95%, stabilized with TBC

Storage

Room temperature

Specifications

Specifications & Purity

≥95%, stabilized with TBC

Storage

Room temperature

Purity

≥95%

Product Properties

• ALogP: 0.9

Names and Identifiers

• Canonical Smiles: C=CC1=CN=CN1
• IUPAC Name: 5-ethenyl-1H-imidazole
• InChIKey: MHQZDNQHLGFBRN-UHFFFAOYSA-N
• INCHI: 1S/C5H6N2/c1-2-5-3-6-4-7-5/h2-4H,1H2,(H,6,7)
• Isomeric SMILES: C=CC1=CN=CN1
• PubChem CID: 271079
• Molecular Weight: 94.11

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Imidazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - Imidazole - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as imidazoles. These are compounds containing an imidazole ring, which is an aromatic five-member ring with two nitrogen atoms at positions 1 and 3, and three carbon atoms.
• 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: 94.110 g/mol
• XLogP3: 0.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 1
• Exact Mass: 94.0531 Da
• Monoisotopic Mass: 94.0531 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 7
• Formal Charge: 0
• Complexity: 70.500
• 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

References

1. Yuqing Wang, Miao Jiang, Na Liu, Tian Tian, Changdao Li, Zhao Sun, Gewen Yu, Yanming Wang, Wenxiu He, Jian Ding, Li Yan, Yunjie Ding.  (2025)  Constructing nitrogen-doped porous organic polymer- supported single-atom cobalt catalysts for highly efficient hydroformylation of internal olefins.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2025.166057]