3,6-Dimethyl-2,4-dinitroaniline , CAS No.6311-52-0

CAS: 6311-52-0 Cat. No.: D1352587 Peso molecular: 211.18 PubChem CID: 238702

Storage

Room temperature

Shipped In

Normal

Specifications

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Nombres e identificadores

• Sonrisas canónicas: CC1=CC(=C(C(=C1N)[N+](=O)[O-])C)[N+](=O)[O-]
• IUPAC Name: 3,6-dimethyl-2,4-dinitroaniline
• InChIKey: VOLQVUSPNNDAIX-UHFFFAOYSA-N
• INCHI: 1S/C8H9N3O4/c1-4-3-6(10(12)13)5(2)8(7(4)9)11(14)15/h3H,9H2,1-2H3
• Isómeros SMILES: CC1=CC(=C(C(=C1N)[N+](=O)[O-])C)[N+](=O)[O-]
• PubChem CID: 238702
• Peso molecular: 211.18

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrotoluenes Nitrobenzenes p-Xylenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitrotoluene - Nitroaromatic compound - Xylene - P-xylene - Organic nitro compound - C-nitro compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Hydrocarbon derivative - Organic oxygen compound - Amine - Organic zwitterion - Primary amine - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Organopnictogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by 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: 211.170 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 211.059 Da
• Monoisotopic Mass: 211.059 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 272.000
• 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