2-(chloromethyl)-1-(4-methoxyphenyl)-1H-1,3-benzodiazole , CAS No.869716-13-2

CAS: 869716-13-2 Cat. No.: C669643 Molecular Weight: 272.73 PubChem CID: 7063828

Storage

Room temperature

Specifications

Storage

Room temperature

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: COC1=CC=C(C=C1)N2C3C(=CC=CC=3)N=C2CCl
• IUPAC Name: 2-(chloromethyl)-1-(4-methoxyphenyl)benzimidazole
• InChIKey: SKXZJZIJPDUSCB-UHFFFAOYSA-N
• INCHI: 1S/C15H13ClN2O/c1-19-12-8-6-11(7-9-12)18-14-5-3-2-4-13(14)17-15(18)10-16/h2-9H,10H2,1H3
• Isomeric SMILES: COC1=CC=C(C=C1)N2C3=CC=CC=C3N=C2CCl
• PubChem CID: 7063828
• Molecular Weight: 272.73

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 Methoxyanilines Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers N-substituted imidazoles Heteroaromatic compounds Azacyclic compounds Organonitrogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylbenzimidazole - 1-phenylimidazole - Methoxyaniline - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Monocyclic benzene moiety - N-substituted imidazole - Benzenoid - Imidazole - Azole - Heteroaromatic compound - Ether - Azacycle - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl chloride - Organic nitrogen compound - Organic oxygen compound - Alkyl halide - 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: 272.730 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 272.072 Da
• Monoisotopic Mass: 272.072 Da
• Topological Polar Surface Area: 27.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 294.000
• 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