2,4-Dinitrodifenilamina - ≥98% , CAS No.961-68-2

CAS: 961-68-2 Cat. No.: D154907 Peso molecular: 259.22 Beilstein Registry Number: 12(3)1683 Número EC: 213-508-4

GRADE & PURITY ≥98%

Synonyms

A845554 | ?2,4-Dinitrodiphenylamine | InChI=1/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13 | 2,4-Dinitrodiphenylamine, 98% | D0278 | Diphenylamine, 2,4-dinitro- | D89621 | AKOS000286101 | 2,4-Dinitro-N-phenylaniline | 2,4-dinitr

Storage

Room temperature

Shipped In

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Descripción general

la 2,4-dinitrodifenilamina forma un quimiosensor cromogénico aniónico eficiente. Se metabolizó anaeróbicamente en enriquecimientos por lotes de sedimentos y agua inoculados con lodo de la costa alemana del Mar del Norte.

Specifications

Sinónimos

A845554 | ?2, 4-Dinitrodiphenylamine | InChI=1/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8, 13 | 2, 4-Dinitrodiphenylamine, 98% | D0278 | Diphenylamine, 2, 4-dinitro- | D89621 | AKOS000286101 | 2, 4-Dinitro-N-phenylaniline | 2, 4-dinitr

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

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Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 488181902
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181902
• Sonrisas canónicas: C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• IUPAC Name: 2,4-dinitro-N-phenylaniline
• InChIKey: RHTVQEPJVKUMPI-UHFFFAOYSA-N
• INCHI: 1S/C12H9N3O4/c16-14(17)10-6-7-11(12(8-10)15(18)19)13-9-4-2-1-3-5-9/h1-8,13H
• Isómeros SMILES: C1=CC=C(C=C1)NC2=C(C=C(C=C2)[N+](=O)[O-])[N+](=O)[O-]
• RTECS: JJ8825000
• Peso molecular: 259.22
• Beilstein: 12(3)1683
• Reaxy-Rn: 1996954
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1996954&ln=

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: Nitrobenzenes Nitroaromatic compounds Secondary amines Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - 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 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

Objetivos asociados (humanos)

PC-3 (62116 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Punto de fusión (°C): 159-161°C
• Peso molecular: 259.220 g/mol
• XLogP3: 3.500
• 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: 333.000
• 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

Referencias

1. Guangtao Qian, Fengna Dai, Haiquan Chen, Mengxia Wang, Mengjie Hu, Chunhai Chen, Youhai Yu.  (2021)  Polyimides with low coefficient of thermal expansion derived from diamines containing benzimidazole and amide: Synthesis, properties, and the N-substitution effect.  JOURNAL OF POLYMER SCIENCE,  59  (6): (510-518).  [PMID:] [10.1002/pol.20200879]