2-[3-(1H-Imidazol-1-YL)phenyl]-1,3-dioxolane , CAS No.151055-85-5

CAS: 151055-85-5 Cat. No.: H1350790 Molecular Weight: 216.24

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1COC(O1)C2=CC(=CC=C2)N3C=CN=C3
• IUPAC Name: 1-[3-(1,3-dioxolan-2-yl)phenyl]imidazole
• InChIKey: QDRPOPKDBASSCU-UHFFFAOYSA-N
• INCHI: 1S/C12H12N2O2/c1-2-10(12-15-6-7-16-12)8-11(3-1)14-5-4-13-9-14/h1-5,8-9,12H,6-7H2
• Molecular Weight: 216.24

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: N-substituted imidazoles Benzene and substituted derivatives Heteroaromatic compounds 1,3-dioxolanes Oxacyclic compounds Azacyclic compounds Acetals Organopnictogen compounds Organonitrogen compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Meta-dioxolane - Oxacycle - Azacycle - Acetal - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Organic oxygen compound - 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: 216.240 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 216.09 Da
• Monoisotopic Mass: 216.09 Da
• Topological Polar Surface Area: 36.300 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 231.000
• 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