4-(Aminomethyl)-2-nitroaniline , CAS No.79556-69-7

CAS: 79556-69-7 Cat. No.: A962760 PubChem CID: 21272872

Storage

Room temperature

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Nombres e identificadores

• Sonrisas canónicas: C1=CC(=C(C=C1CN)[N+](=O)[O-])N
• IUPAC Name: 4-(aminomethyl)-2-nitroaniline
• InChIKey: VYPGEDMAENMAAQ-UHFFFAOYSA-N
• INCHI: 1S/C7H9N3O2/c8-4-5-1-2-6(9)7(3-5)10(11)12/h1-3H,4,8-9H2
• Isómeros SMILES: C1=CC(=C(C=C1CN)[N+](=O)[O-])N
• PubChem CID: 21272872

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Phenylmethylamines Nitroaromatic compounds Benzylamines Aniline and substituted anilines Aralkylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic zwitterions Organic salts Organic oxides Monoalkylamines Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Benzylamine - Nitroaromatic compound - Phenylmethylamine - Aniline or substituted anilines - Aralkylamine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organic oxide - Organonitrogen compound - Amine - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Primary aliphatic amine - Organic salt - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitrobenzenes. These are compounds containing a nitrobenzene moiety, which consists of a benzene ring with a carbon bearing a nitro 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

Propiedades químicas y físicas

• Peso molecular: 167.170 g/mol
• XLogP3: 0.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 167.069 Da
• Monoisotopic Mass: 167.069 Da
• Topological Polar Surface Area: 97.900 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 169.000
• 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