2,4-Dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline - ≥95% , CAS No.57729-86-9

CAS: 57729-86-9 Cat. No.: D1022997 Peso molecular: 563.9 Número EC: 976-797-2 PubChem CID: 162838

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: C1=C(C=C(C(=C1C(F)(F)F)NC2=C(C=C(C=C2Br)Br)Br)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2,4-dinitro-N-(2,4,6-tribromophenyl)-6-(trifluoromethyl)aniline
• InChIKey: INVHIPJJDSPNJY-UHFFFAOYSA-N
• INCHI: 1S/C13H5Br3F3N3O4/c14-5-1-8(15)12(9(16)2-5)20-11-7(13(17,18)19)3-6(21(23)24)4-10(11)22(25)26/h1-4,20H
• Isómeros SMILES: C1=C(C=C(C(=C1C(F)(F)F)NC2=C(C=C(C=C2Br)Br)Br)[N+](=O)[O-])[N+](=O)[O-]
• PubChem CID: 162838
• Peso molecular: 563.9

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds 2-bromoanilines Bromobenzenes Aryl bromides Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organofluorides Organobromides Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - 2-bromoaniline - Bromobenzene - Halobenzene - Aryl bromide - Aryl halide - C-nitro compound - Organic nitro compound - Allyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Secondary amine - Propargyl-type 1,3-dipolar organic compound - Organic oxoazanium - Alkyl halide - Organobromide - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Alkyl fluoride - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organonitrogen compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by 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

Propiedades químicas y físicas

• Peso molecular: 563.900 g/mol
• XLogP3: 6.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 562.776 Da
• Monoisotopic Mass: 560.778 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 533.000
• 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