bis(3，4-Diaminofenil)metanona - ≥97% , CAS No.5007-67-0

CAS: 5007-67-0 Cat. No.: B694636 Peso molecular: 242.28 PubChem CID: 78707

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)N)N)N)N
• IUPAC Name: bis(3,4-diaminophenyl)methanone
• InChIKey: NLNRQJQXCQVDQJ-UHFFFAOYSA-N
• INCHI: 1S/C13H14N4O/c14-9-3-1-7(5-11(9)16)13(18)8-2-4-10(15)12(17)6-8/h1-6H,14-17H2
• Isómeros SMILES: C1=CC(=C(C=C1C(=O)C2=CC(=C(C=C2)N)N)N)N
• PubChem CID: 78707
• Peso molecular: 242.28

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Benzophenones
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzophenones
• Alternative Parents: Diphenylmethanes Aryl-phenylketones Benzoyl derivatives Aniline and substituted anilines Primary amines Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Benzophenone - Diphenylmethane - Aryl-phenylketone - Aniline or substituted anilines - Aryl ketone - Benzoyl - Ketone - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organic oxygen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as benzophenones. These are organic compounds containing a ketone attached to two phenyl 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: 242.280 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 242.117 Da
• Monoisotopic Mass: 242.117 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 281.000
• 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