1,4-Dinitrobenzene - analytical standard, for environmental analysis, ≥99.9% , CAS No.100-25-4

CAS: 100-25-4 Cat. No.: D100641 Formule: C₆H₄N₂O₄ Poids moléculaire: 168.11 Beilstein Registry Number: 1105828 Numéro CE: 202-833-7

GRADE & PURITY Analytical standard, for Environmental analysis, ≥99.9%

Synonyms

1,4-Dinitrobenzene|100-25-4|P-DINITROBENZENE|Benzene, 1,4-dinitro-|Benzene, p-dinitro-|Dithane A-4|Dinitrobenzene, p-|para-Dinitrobenzene|1,4-Dinitro-benzene|DTXSID0021836|CHEBI:51398|NSC-3809|784Q9O56S9|Dinitrobenzene, para-|1,4-Dinitrobenzene, analytica

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonymes

1,4-Dinitrobenzene | 100-25-4 | P-DINITROBENZENE | Benzene, 1,4-dinitro- | Benzene, p-dinitro- | Dithane A-4 | Dinitrobenzene, p- | para-Dinitrobenzene | 1,4-Dinitro-benzene | DTXSID0021836 | CHEBI:51398 | NSC-3809 | 784Q9O56S9 | Dinitrobenzene, para- | 1,4-Dinitrobenzene, analytica

Spécifications et pureté

analytical standard, for environmental analysis, ≥99.9%

Conditions de stockage de stockage

Room temperature

Expédié en

FedEx DG Service

Grade

Analytical standard, for Environmental analysis

Pureté

≥99.9%

Noms et identifiants

Pubchem Sid

504751361

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504751361

Sourires canoniques

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

IUPAC Name

1,4-dinitrobenzene

InChIKey

FYFDQJRXFWGIBS-UHFFFAOYSA-N

INCHI

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

Isomères SMILES

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

WGK Allemagne

3

RTECS

CZ7525000

Numéro ONU

3443

Groupe d'emballage

II

Poids moléculaire

168.11

Beilstein

1105828

Reaxy-Rn

1105828

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1105828&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
• Description: 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

Cibles associées (humaines)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

Cibles associées (non humaines)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Slightly soluble in water, soluble in ethanol, ether, benzene, etc.
• Point d'éclair (°F): 150℃
• Point d'éclair (°C): 150℃
• Point d'ébullition (°C): 299°C
• Point de fusion (°C): 174°C
• Poids moléculaire: 168.110 g/mol
• XLogP3: 1.500
• 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: 165.000
• 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