Nitrofor , CAS No.5254-27-3

CAS: 5254-27-3 Cat. No.: N1325305 Numéro CE: 982-770-6 PubChem CID: 78912

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Specifications

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Noms et identifiants

• Sourires canoniques: CCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• IUPAC Name: N,N-diethyl-2,6-dinitro-4-(trifluoromethyl)aniline
• InChIKey: NLLHXVBITYTYHA-UHFFFAOYSA-N
• INCHI: 1S/C11H12F3N3O4/c1-3-15(4-2)10-8(16(18)19)5-7(11(12,13)14)6-9(10)17(20)21/h5-6H,3-4H2,1-2H3
• Isomères SMILES: CCN(CC)C1=C(C=C(C=C1[N+](=O)[O-])C(F)(F)F)[N+](=O)[O-]
• CAS alternatif: 5254-27-3
• PubChem CID: 78912

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Trifluoromethylbenzenes Nitrobenzenes Nitroaromatic compounds Dialkylarylamines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organofluorides Organic zwitterions Organic oxides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Trifluoromethylbenzene - Nitrobenzene - Nitroaromatic compound - Tertiary aliphatic/aromatic amine - Dialkylarylamine - C-nitro compound - Tertiary amine - Organic nitro compound - Organic oxoazanium - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Alkyl fluoride - Organic zwitterion - Hydrocarbon derivative - Organic oxide - Organonitrogen compound - Organofluoride - Organopnictogen compound - Organohalogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Alkyl halide - Aromatic homomonocyclic compound
• Description: 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

Propriétés chimiques et physiques

• Poids moléculaire: 307.230 g/mol
• XLogP3: 4.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 307.078 Da
• Monoisotopic Mass: 307.078 Da
• Topological Polar Surface Area: 94.900 Ų
• Heavy Atom Count: 21
• Formal Charge: 0
• Complexity: 366.000
• 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

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