(1H-Benzo[d]imidazol-1-yl)(3,4-dimethoxyphenyl)methanone , CAS No.333347-80-1

CAS: 333347-80-1 Cat. No.: H1233680 Peso molecular: 282.29

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: COC1=C(C=C(C=C1)C(=O)N2C=NC3=CC=CC=C32)OC
• IUPAC Name: benzimidazol-1-yl-(3,4-dimethoxyphenyl)methanone
• InChIKey: BJVWOPJEWYGZQO-UHFFFAOYSA-N
• INCHI: 1S/C16H14N2O3/c1-20-14-8-7-11(9-15(14)21-2)16(19)18-10-17-12-5-3-4-6-13(12)18/h3-10H,1-2H3
• Peso molecular: 282.29

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Clase Benzene and substituted derivatives
      • Subclass Methoxybenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Methoxybenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Dimethoxybenzenes
• Alternative Parents: Benzoic acids and derivatives Benzimidazoles Phenoxy compounds Benzoyl derivatives Anisoles N-acylimidazoles Carbonylimidazoles Alkyl aryl ethers Heteroaromatic compounds Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Dimethoxybenzene - O-dimethoxybenzene - Benzimidazole - Benzoic acid or derivatives - Anisole - Benzoyl - Phenol ether - Phenoxy compound - N-acylimidazole - Alkyl aryl ether - Imidazole-1-carbonyl group - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Organoheterocyclic compound - Ether - Azacycle - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
• 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

Propiedades químicas y físicas

• Peso molecular: 282.290 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 282.1 Da
• Monoisotopic Mass: 282.1 Da
• Topological Polar Surface Area: 53.400 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 377.000
• 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