4，5-Dichloro-2-methyl-1H-imidazole - ≥95% , CAS No.15965-33-0

CAS: 15965-33-0 Cat. No.: D697329 Molecular Weight: 150.99 EC Number: 681-467-3 PubChem CID: 312390

GRADE & PURITY ≥95%

Storage

Argon charged,Room temperature

Shipped In

Normal

Specifications

Specifications & Purity

≥95%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=NC(=C(N1)Cl)Cl
• IUPAC Name: 4,5-dichloro-2-methyl-1H-imidazole
• InChIKey: ZWRYWVBALYOSPQ-UHFFFAOYSA-N
• INCHI: 1S/C4H4Cl2N2/c1-2-7-3(5)4(6)8-2/h1H3,(H,7,8)
• Isomeric SMILES: CC1=NC(=C(N1)Cl)Cl
• PubChem CID: 312390
• Molecular Weight: 150.99

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Imidazoles
        • Level5 Substituted imidazoles
          • Level6 Trisubstituted imidazoles
            • Level7 2,4,5-trisubstituted imidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Imidazoles
• Intermediate Tree Nodes: Substituted imidazoles - Trisubstituted imidazoles
• Direct Parent: 2,4,5-trisubstituted imidazoles
• Alternative Parents: Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 2,4,5-trisubstituted-imidazole - Aryl halide - Aryl chloride - Heteroaromatic compound - Azacycle - Organic nitrogen compound - Organopnictogen compound - Hydrocarbon derivative - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2,4,5-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 2, 4, and 5.
• 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: 150.990 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 0
• Exact Mass: 149.975 Da
• Monoisotopic Mass: 149.975 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 88.100
• 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