1-Bromo-2-methyl-3，4-dinitrobenzene - ≥95% , CAS No.290353-57-0

CAS: 290353-57-0 Cat. No.: B728600 Peso molecular: 261.04 PubChem CID: 15889633

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Especificaciones y pureza

≥95%

Condiciones de almacenamiento de almacenamiento

Room temperature

Pureza

≥95%

Nombres e identificadores

• Sonrisas canónicas: CC1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])Br
• IUPAC Name: 1-bromo-2-methyl-3,4-dinitrobenzene
• InChIKey: OXYXHHOXCIPFBY-UHFFFAOYSA-N
• INCHI: 1S/C7H5BrN2O4/c1-4-5(8)2-3-6(9(11)12)7(4)10(13)14/h2-3H,1H3
• Isómeros SMILES: CC1=C(C=CC(=C1[N+](=O)[O-])[N+](=O)[O-])Br
• PubChem CID: 15889633
• Peso molecular: 261.04

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Toluenes
• Intermediate Tree Nodes: Nitrotoluenes
• Direct Parent: Dinitrotoluenes
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organonitrogen compounds Organobromides Organic salts Organic oxides Hydrocarbon derivatives Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitrotoluene - Nitrobenzene - Nitroaromatic compound - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organonitrogen compound - Organobromide - Organohalogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic salt - Organic cation - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Peso molecular: 261.029 g/mol
• XLogP3: 2.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 259.943 Da
• Monoisotopic Mass: 259.943 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 249.000
• 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