6-chloro-2-phenyl-5-(trifluoromethyl)-1H-1,3-benzimidazol-1-ol , CAS No.1203898-20-7

CAS: 1203898-20-7 Cat. No.: C1296421 Molecular Weight: 312.68 PubChem CID: 50853268

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: C1=CC=C(C=C1)C2=NC3=C(N2O)C=C(C(=C3)C(F)(F)F)Cl
• IUPAC Name: 6-chloro-1-hydroxy-2-phenyl-5-(trifluoromethyl)benzimidazole
• InChIKey: DXHGWRBJOFUASE-UHFFFAOYSA-N
• INCHI: 1S/C14H8ClF3N2O/c15-10-7-12-11(6-9(10)14(16,17)18)19-13(20(12)21)8-4-2-1-3-5-8/h1-7,21H
• Isomeric SMILES: C1=CC=C(C=C1)C2=NC3=C(N2O)C=C(C(=C3)C(F)(F)F)Cl
• PubChem CID: 50853268
• Molecular Weight: 312.68

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzimidazoles
      • Subclass Phenylbenzimidazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzimidazoles
• Subclass: Phenylbenzimidazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylbenzimidazoles
• Alternative Parents: Phenylimidazoles N-substituted imidazoles Benzene and substituted derivatives Aryl chlorides Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organofluorides Organochlorides Organic oxygen compounds Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Aryl chloride - Aryl halide - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Azole - Imidazole - Heteroaromatic compound - Azacycle - Organochloride - Organohalogen compound - Alkyl halide - Hydrocarbon derivative - Alkyl fluoride - Organic oxygen compound - Organic nitrogen compound - Organofluoride - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylbenzimidazoles. These are compounds containing a phenylbenzimidazole skeleton, which consists of a benzimidazole moiety where its imidazole ring is attached to a phenyl group.
• 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: 312.670 g/mol
• XLogP3: 4.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 1
• Exact Mass: 312.028 Da
• Monoisotopic Mass: 312.028 Da
• Topological Polar Surface Area: 38.100 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 376.000
• 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