2,4-Dinitro-m-toluidine , CAS No.10202-92-3

CAS: 10202-92-3 Cat. No.: D1318545 Molecular Weight: 197.15

Storage

Room temperature

Shipped In

Normal

Specifications

Storage

Room temperature

Shipped In

Normal

Names and Identifiers

• Canonical Smiles: CC1=C(C=CC(=C1[N+](=O)[O-])N)[N+](=O)[O-]
• IUPAC Name: 3-methyl-2,4-dinitroaniline
• InChIKey: RGHYJDKBMRBWHS-UHFFFAOYSA-N
• INCHI: 1S/C7H7N3O4/c1-4-6(9(11)12)3-2-5(8)7(4)10(13)14/h2-3H,8H2,1H3
• Molecular Weight: 197.15

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Toluenes
        • Level5 Nitrotoluenes
          • Level6 Dinitrotoluenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Dinitroanilines Nitrobenzenes Nitroaromatic compounds Aminotoluenes 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: Dinitrotoluene - Dinitroaniline - Nitrobenzene - Nitroaromatic compound - Aminotoluene - Aniline or substituted anilines - 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 - Amine - Hydrocarbon derivative - Organic oxide - Organic zwitterion - Primary amine - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as dinitrotoluenes. These are organic aromatic compounds containing a benzene that carries a single methyl group and exactly two nitro 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

Chemical and Physical Properties

• Molecular Weight: 197.150 g/mol
• XLogP3: 1.800
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 197.044 Da
• Monoisotopic Mass: 197.044 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 246.000
• 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