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

CAS: 528-29-0 Cat. No.: D111112 Formula: C₆H₄N₂O₄ Molecular Weight: 168.11 Beilstein Registry Number: 642224 EC Number: 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

Overview

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

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-

Specifications & Purity

analytical standard

Storage

Room temperature

Shipped In

FedEx DG Service

Grade

Analytical standard

Names and Identifiers

Pubchem Sid

528753650

Pubchem Sid Url

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

Canonical Smiles

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

Isomeric SMILES

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

WGK Germany

3

RTECS

CZ7450000

UN Number

3443(solid)1597(solution)

Packing Group

II

Molecular Weight

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
    • Class Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: 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

Associated Targets(Human)

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

Associated Targets(non-human)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°F): 302.0 °F
• Flash Point(°C): 150℃
• Boil Point(°C): 319 °C/773 mmHg
• Melt Point(°C): 118°C
• Molecular Weight: 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