2-Bromo-4,6-dinitroaniline - ≥98% , CAS No.1817-73-8

CAS: 1817-73-8 Cat. No.: B152062 Peso molecular: 262.02 Beilstein Registry Number: 12(3)1724 Número EC: 217-329-2

GRADE & PURITY ≥98%

Synonyms

2-BROMO-4,6-DINITROANILINE | HSDB 5453 | AKOS015912484 | CCRIS 820 | Aniline,4-dinitro-6-bromo- | NCGC00257624-01 | 2-BROMO-4,6-DINITROANILINE [HSDB] | cid_15752 | NSC 16572 | 2,4-Dinitro-6-bromanilin | 2,4-Dinitro-6-bromanilin [Czech] | 2-bromo-4,6-dini

Storage

Room temperature

Shipped In

Normal

Descripción general

2-Bromo-4,6-dinitroaniline is an important metabolite of the azo dye Disperse Blue 79. It can be easily recognized by all rat monoclonal antibodies.
2-Bromo-4,6-dinitroaniline was used as a model chemical in the inter-laboratory evaluation of the bioluminescent Salmonella reverse mutation assay for detecting mutagenicity.

Specifications

Sinónimos

2-BROMO-4, 6-DINITROANILINE | HSDB 5453 | AKOS015912484 | CCRIS 820 | Aniline, 4-dinitro-6-bromo- | NCGC00257624-01 | 2-BROMO-4, 6-DINITROANILINE [HSDB] | cid_15752 | NSC 16572 | 2, 4-Dinitro-6-bromanilin | 2, 4-Dinitro-6-bromanilin [Czech] | 2-bromo-4, 6-dini

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Sonrisas canónicas: C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]
• IUPAC Name: 2-bromo-4,6-dinitroaniline
• InChIKey: KWMDHCLJYMVBNS-UHFFFAOYSA-N
• INCHI: 1S/C6H4BrN3O4/c7-4-1-3(9(11)12)2-5(6(4)8)10(13)14/h1-2H,8H2
• Isómeros SMILES: C1=C(C=C(C(=C1[N+](=O)[O-])N)Br)[N+](=O)[O-]
• WGK Alemania: 2
• RTECS: BW9303000
• Peso molecular: 262.02
• Beilstein: 12(3)1724
• Reaxy-Rn: 916722
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=916722&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 2-bromoanilines Bromobenzenes Aryl bromides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organobromides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - 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 oxoazanium - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organobromide - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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

Objetivos asociados (humanos)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)

Discover Target: ALDH1A1

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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Lymphoblastoid cell (5959 Activities)

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POLI Tchem DNA polymerase iota (116820 Activities)

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GMNN Tbio Geminin (128009 Activities)

Discover Target: GMNN

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Objetivos asociados (no humanos)

Salmonella typhimurium (15756 Activities)

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Plasmodium falciparum (966862 Activities)

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TGR Thioredoxin glutathione reductase (28579 Activities)

Discover Target: TGR

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Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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CCT2 T-complex protein 1 subunit beta (5007 Activities)

Discover Target: CCT2

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Mecanismos de acción

Propiedades químicas y físicas

• Solubilidad: Very soluble in Acetone
• Punto de fusión (°C): 151-153°C
• Peso molecular: 262.019 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 260.939 Da
• Monoisotopic Mass: 260.939 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 250.000
• 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. Mingyue Wang, Neveen Mohamed Hashem, Hongjuan Zhao, Jian Wang, Yanfeng Sun, Xiaoqing Xiong, Laijiu Zheng, Mamdouh Sofan, Tarek Abou Elmaaty.  (2021)  Effect of the degree of esterification of disperse dyes on the dyeing properties of polyethylene terephthalate in supercritical carbon dioxide.  JOURNAL OF SUPERCRITICAL FLUIDS,      [PMID:] [10.1016/j.supflu.2021.105270]