4-Bromo-3-methyl-5-nitropyridine - ≥95% , CAS No.179677-09-9

CAS: 179677-09-9 Cat. No.: B966255 Peso molecular: 217.02 Número EC: 859-054-6 PubChem CID: 75481486

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=CN=CC(=C1Br)[N+](=O)[O-]
• IUPAC Name: 4-bromo-3-methyl-5-nitropyridine
• InChIKey: OINRJXWIYCCBBD-UHFFFAOYSA-N
• INCHI: 1S/C6H5BrN2O2/c1-4-2-8-3-5(6(4)7)9(10)11/h2-3H,1H3
• Isómeros SMILES: CC1=CN=CC(=C1Br)[N+](=O)[O-]
• PubChem CID: 75481486
• Peso molecular: 217.02

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic 1,3-dipolar compounds
    • Clase Allyl-type 1,3-dipolar organic compounds
      • Subclass Organic nitro compounds
        • Level5 C-nitro compounds
          • Level6 Nitroaromatic compounds

• Kingdom: Organic compounds
• Superclass: Organic 1,3-dipolar compounds
• Clase: Allyl-type 1,3-dipolar organic compounds
• Subclass: Organic nitro compounds
• Intermediate Tree Nodes: C-nitro compounds
• Direct Parent: Nitroaromatic compounds
• Alternative Parents: Polyhalopyridines Heteroaromatic compounds Vinyl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Bromoalkenes Azacyclic compounds Aldimines Organopnictogen compounds Organobromides Organic oxoanionic compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Nitroaromatic compound - Polyhalopyridine - Pyridine - Heteroaromatic compound - Azacycle - Bromoalkene - Haloalkene - Organoheterocyclic compound - Propargyl-type 1,3-dipolar organic compound - Vinyl halide - Vinyl bromide - Organic oxoazanium - Aldimine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organonitrogen compound - Organobromide - Organic hyponitrite - Organohalogen compound - Imine - Aromatic heteromonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as nitroaromatic compounds. These are c-nitro compounds where the nitro group is C-substituted with an aromatic 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: 217.020 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 215.953 Da
• Monoisotopic Mass: 215.953 Da
• Topological Polar Surface Area: 58.700 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 159.000
• 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