2-(2,6-difluorophenyl)-1H-benzimidazole - ≥95% , CAS No.164593-05-9

CAS: 164593-05-9 Cat. No.: D1069463 Molecular Weight: 230.21 PubChem CID: 1653614

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)NC(=N2)C3=C(C=CC=C3F)F
• IUPAC Name: 2-(2,6-difluorophenyl)-1H-benzimidazole
• InChIKey: OCCRJKJLZKRVPS-UHFFFAOYSA-N
• INCHI: 1S/C13H8F2N2/c14-8-4-3-5-9(15)12(8)13-16-10-6-1-2-7-11(10)17-13/h1-7H,(H,16,17)
• Isomeric SMILES: C1=CC=C2C(=C1)NC(=N2)C3=C(C=CC=C3F)F
• PubChem CID: 1653614
• Molecular Weight: 230.21

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 Fluorobenzenes Aryl fluorides Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organofluorides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 2-phenylimidazole - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Imidazole - Heteroaromatic compound - Azole - Azacycle - Organonitrogen compound - Organofluoride - Organohalogen compound - Organopnictogen compound - Organic nitrogen compound - Hydrocarbon derivative - 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: 230.210 g/mol
• XLogP3: 3.400
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 230.066 Da
• Monoisotopic Mass: 230.066 Da
• Topological Polar Surface Area: 28.700 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 264.000
• 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