4，5-Dichloro-1-(2-nitro-4-(trifluoromethyl)phenyl)-1H-imidazole - ≥90% , CAS No.649662-56-6

CAS: 649662-56-6 Cat. No.: D701085 Molecular Weight: 326.06 PubChem CID: 2780570

GRADE & PURITY ≥90%

Storage

Room temperature

Specifications

Specifications & Purity

≥90%

Storage

Room temperature

Purity

≥90%

Names and Identifiers

• Canonical Smiles: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])N2C=NC(=C2Cl)Cl
• IUPAC Name: 4,5-dichloro-1-[2-nitro-4-(trifluoromethyl)phenyl]imidazole
• InChIKey: RGHMKNKYGNLLRK-UHFFFAOYSA-N
• INCHI: 1S/C10H4Cl2F3N3O2/c11-8-9(12)17(4-16-8)6-2-1-5(10(13,14)15)3-7(6)18(19)20/h1-4H
• Isomeric SMILES: C1=CC(=C(C=C1C(F)(F)F)[N+](=O)[O-])N2C=NC(=C2Cl)Cl
• PubChem CID: 2780570
• Molecular Weight: 326.06

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: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Aryl chlorides N-substituted imidazoles Heteroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organic oxoazanium compounds Organic oxides Organochlorides Hydrocarbon derivatives Organofluorides Organonitrogen compounds Organopnictogen compounds Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 1-phenylimidazole - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Heteroaromatic compound - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Azacycle - Organic oxoazanium - Alkyl fluoride - Organochloride - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organonitrogen compound - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Alkyl halide - 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: 326.060 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 1
• Exact Mass: 324.963 Da
• Monoisotopic Mass: 324.963 Da
• Topological Polar Surface Area: 63.600 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 380.000
• 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