[2,4-dibromo-6-(tert-butyl-NNO-azoxy)phenyl]amine , CAS No.158581-29-4

CAS: 158581-29-4 Cat. No.: D938568 PubChem CID: 11739607

Storage

Room temperature

Specifications

Storage

Room temperature

Names and Identifiers

• Canonical Smiles: CC(C)(C)N=[N+](C1=C(C(=CC(=C1)Br)Br)N)[O-]
• IUPAC Name: (2-amino-3,5-dibromophenyl)-tert-butylimino-oxidoazanium
• InChIKey: LWHREQCSQFLJRK-UHFFFAOYSA-N
• INCHI: 1S/C10H13Br2N3O/c1-10(2,3)14-15(16)8-5-6(11)4-7(12)9(8)13/h4-5H,13H2,1-3H3
• Isomeric SMILES: CC(C)(C)N=[N+](C1=C(C(=CC(=C1)Br)Br)N)[O-]
• PubChem CID: 11739607

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-bromoanilines
• Alternative Parents: Bromobenzenes Aryl bromides Azoxy compounds Primary amines Organobromides Organic zwitterions Organic salts Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: 2-bromoaniline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - Azoxy compound - Amine - Organic zwitterion - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Organic salt - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic homomonocyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-bromoanilines. These are organic compounds that contain an aniline carrying a bromine atom at the C2-position.
• 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: 351.040 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 350.94 Da
• Monoisotopic Mass: 348.943 Da
• Topological Polar Surface Area: 67.100 Ų
• Heavy Atom Count: 16
• Formal Charge: 0
• Complexity: 278.000
• 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