2,4-dinitro-N-phenyl-6-(trifluoromethyl)aniline - ≥95% , CAS No.63333-31-3

CAS: 63333-31-3 Cat. No.: D961129 Peso molecular: 327.210

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=CC=C(C=C1)NC2=C(C=C(C=C2[N+](=O)[O-])[N+](=O)[O-])C(F)(F)F
• IUPAC Name: 2,4-dinitro-N-phenyl-6-(trifluoromethyl)aniline
• InChIKey: BFRXEPDACBYGRZ-UHFFFAOYSA-N
• INCHI: 1S/C13H8F3N3O4/c14-13(15,16)10-6-9(18(20)21)7-11(19(22)23)12(10)17-8-4-2-1-3-5-8/h1-7,17H
• Peso molecular: 327.210

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 Primary aromatic amines Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organofluorides Organic salts Organic oxides Hydrocarbon derivatives Alkyl fluorides Organic cations
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Primary aromatic amine - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Alkyl fluoride - Alkyl halide - Organic salt - Hydrocarbon derivative - Organonitrogen compound - Organofluoride - Organic oxide - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Organic cation - 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: 327.210 g/mol
• XLogP3: 4.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 2
• Exact Mass: 327.047 Da
• Monoisotopic Mass: 327.047 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 443.000
• 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