2-Bromo-3-fluoro-6-methyl-4-nitroaniline - ≥95% , CAS No.1779124-22-9

CAS: 1779124-22-9 Cat. No.: B955294 Molecular Weight: 249.040

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC1=CC(=C(C(=C1N)Br)F)[N+](=O)[O-]
• IUPAC Name: 2-bromo-3-fluoro-6-methyl-4-nitroaniline
• InChIKey: IKRPPOOTRJWOEG-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrFN2O2/c1-3-2-4(11(12)13)6(9)5(8)7(3)10/h2H,10H2,1H3
• Molecular Weight: 249.040

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitrotoluenes 2-bromoanilines Aminotoluenes Nitroaromatic compounds Bromobenzenes Fluorobenzenes Aryl fluorides Aryl bromides Organic oxoazanium compounds Propargyl-type 1,3-dipolar organic compounds Organic oxides Organobromides Organofluorides Hydrocarbon derivatives Primary amines Organic salts Organic zwitterions
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitrotoluene - Nitroaromatic compound - 2-bromoaniline - Aniline or substituted anilines - Aminotoluene - Bromobenzene - Fluorobenzene - Halobenzene - Toluene - Aryl halide - Aryl bromide - Aryl fluoride - 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 - Organobromide - Organic salt - Organohalogen compound - Organic nitrogen compound - Organic zwitterion - Organic oxide - Amine - Hydrocarbon derivative - Organofluoride - Organonitrogen compound - Primary amine - Organic oxygen compound - Aromatic homomonocyclic compound
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 249.040 g/mol
• XLogP3: 2.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 247.96 Da
• Monoisotopic Mass: 247.96 Da
• Topological Polar Surface Area: 71.800 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 211.000
• 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