4-Bromo-3-fluoro-2-methyl-6-nitroaniline , CAS No.952183-01-6

CAS: 952183-01-6 Cat. No.: B1021137 Molecular Weight: 249.04 PubChem CID: 24213760

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC1=C(C(=CC(=C1F)Br)[N+](=O)[O-])N
• IUPAC Name: 4-bromo-3-fluoro-2-methyl-6-nitroaniline
• InChIKey: BYDOVOFDXMMLLN-UHFFFAOYSA-N
• INCHI: 1S/C7H6BrFN2O2/c1-3-6(9)4(8)2-5(7(3)10)11(12)13/h2H,10H2,1H3
• Isomeric SMILES: CC1=C(C(=CC(=C1F)Br)[N+](=O)[O-])N
• PubChem CID: 24213760
• Molecular Weight: 249.04

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 Aminotoluenes Aniline and substituted anilines 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 - 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 oxygen compound - Organohalogen compound - Organic nitrogen compound - Organic oxide - Hydrocarbon derivative - Amine - Organic salt - Organofluoride - Organonitrogen compound - Primary amine - Organic zwitterion - 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: 2.800
• 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