1,2-Dinitrobenzene - analytical standard , CAS No.528-29-0

CAS: 528-29-0 Cat. No.: D111112 Fórmula: C₆H₄N₂O₄ Peso molecular: 168.11 Beilstein Registry Number: 642224 Número CE: 208-431-8

GRADE & PURITY Analytical standard

Synonyms

TD1044 | 1,2-Dinitrobenzene | NCGC00164050-02 | O-DINITROBENZENE | Dinitrobenzene, o- | InChI=1/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4 | O-DINITROBENZENE [MI] | o-Dintrobenzene | 1,2-Dinitrobenzene, 97% | 1,2-Dinitrobenzene, analytical standard | FT-

Storage

Room temperature

Shipped In

FedEx DG Service

Visão geral

1,2-Dinitrobenzene (o-Dinitrobenzene) is one of the nitroaromatic compounds present in urine which has been studied using gas chromatography-mass spectrometry-selected ion monitoring methods. The electrochemistry of 1,2-dinitrobenzene (o-Dinitrobenzene) is strongly affected by 1,3-diphenylurea.

Specifications

Sinónimos

TD1044 | 1,2-Dinitrobenzene | NCGC00164050-02 | O-DINITROBENZENE | Dinitrobenzene, o- | InChI=1/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4 | O-DINITROBENZENE [MI] | o-Dintrobenzene | 1,2-Dinitrobenzene, 97% | 1,2-Dinitrobenzene, analytical standard | FT-

Especificações e pureza

analytical standard

Condições de armazenamento de armazenamento

Room temperature

Enviado em

FedEx DG Service

Grau

Analytical standard

Nomes e identificadores

Pubchem Sid

528753650

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/528753650

Sorrisos canónicos

C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]

IUPAC Name

1,2-dinitrobenzene

InChIKey

IZUKQUVSCNEFMJ-UHFFFAOYSA-N

INCHI

1S/C6H4N2O4/c9-7(10)5-3-1-2-4-6(5)8(11)12/h1-4H

SMILES isoméricas

C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]

WGK Alemanha

3

RTECS

CZ7450000

Número UN

3443(solid)1597(solution)

Grupo de embalagem

II

Peso molecular

168.11

Beilstein

642224

Reaxy-Rn

642224

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=642224&ln=

Taxonomic Classification

Taxonomy Tree

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

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

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

Alvos associados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

PPARG Tclin Peroxisome proliferator-activated receptor gamma (15191 Activities)

Discover Target: PPARG

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

RXRA Tclin Retinoid X receptor alpha (3637 Activities)

Discover Target: RXRA

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

Alvos associados (não humanos)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Mecanismos de ação

Propriedades químicas e físicas

• Ponto de inflamação (°F): 302.0 °F
• Ponto de inflamação (°C): 150℃
• Ponto de ebulição (°C): 319 °C/773 mmHg
• Ponto de fusão (°C): 118°C
• Peso molecular: 168.110 g/mol
• XLogP3: 1.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 0
• Exact Mass: 168.017 Da
• Monoisotopic Mass: 168.017 Da
• Topological Polar Surface Area: 91.600 Ų
• Heavy Atom Count: 12
• Formal Charge: 0
• Complexity: 173.000
• 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