Bis(4-nitrophenyl)amine - ≥98%(HPLC) , CAS No.1821-27-8

CAS: 1821-27-8 Cat. No.: B133052 Peso molecular: 259.22 Beilstein Registry Number: 12(4)1620 Número EC: 217-343-9

GRADE & PURITY ≥98%(HPLC)

Synonyms

A880928 | 4,4'-Dinitrodiphenylamine | BENZENAMINE, 4-NITRO-N-(4-NITROPHENYL)- | Benzenamine,4-nitro-N-(4-nitrophenyl)- | 4-Nitro-N-(4-nitrophenyl)aniline # | AS-64056 | F16655 | SR-01000106615 | STK258732 | SR-01000106615-1 | AKOS000286144 | B2960 | NSC36

Storage

Room temperature

Shipped In

Normal

Specifications

Sinónimos

A880928 | 4, 4'-Dinitrodiphenylamine | BENZENAMINE, 4-NITRO-N-(4-NITROPHENYL)- | Benzenamine, 4-nitro-N-(4-nitrophenyl)- | 4-Nitro-N-(4-nitrophenyl)aniline # | AS-64056 | F16655 | SR-01000106615 | STK258732 | SR-01000106615-1 | AKOS000286144 | B2960 | NSC36

Especificaciones y pureza

≥98%(HPLC)

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%(HPLC)

Nombres e identificadores

• Pubchem Sid: 488188865
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488188865
• Sonrisas canónicas: C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 4-nitro-N-(4-nitrophenyl)aniline
• InChIKey: MTWHRQTUBOTQTE-UHFFFAOYSA-N
• INCHI: 1S/C12H9N3O4/c16-14(17)11-5-1-9(2-6-11)13-10-3-7-12(8-4-10)15(18)19/h1-8,13H
• Isómeros SMILES: C1=CC(=CC=C1NC2=CC=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• Peso molecular: 259.22
• Beilstein: 12(4)1620
• Reaxy-Rn: 2221090
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2221090&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Clase: Benzene and substituted derivatives
• Subclass: Nitrobenzenes
• Intermediate Tree Nodes: Not available
• Direct Parent: Nitrobenzenes
• Alternative Parents: Nitroaromatic compounds Aniline and substituted anilines Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - C-nitro compound - Organic nitro compound - Organic oxoazanium - Secondary amine - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organonitrogen compound - Organic oxygen compound - Amine - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descripción: 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

Propiedades químicas y físicas

• Solubilidad: Soluble in Acetone, Acetonitrile, DMF, DMSO and Ethyl Acetate
• Punto de fusión (°C): 216 °C
• Peso molecular: 259.220 g/mol
• XLogP3: 3.600
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 2
• Exact Mass: 259.059 Da
• Monoisotopic Mass: 259.059 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 291.000
• 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