1,4-Dinitrobenzene - ≥98% , CAS No.100-25-4

CAS: 100-25-4 Cat. No.: D100640 Formula: C₆H₄N₂O₄ Molecular Weight: 168.11 Beilstein Registry Number: 1105828 EC Number: 202-833-7

GRADE & PURITY ≥98%

Synonyms

A800079 | Dithane A-4 | UNII-784Q9O56S9 | EN300-19974 | FT-0631524 | WLN: WNR DNW | 1,4-Dinitro-benzene | p-Dinitrobenzene

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Overview

Dinitrobenzene is commonly used in industrial explosives containing ammonium nitrate. 1,4-Dinitrobenzene forms negative molecular ion M-· by electron capture or charge exchange.

Specifications

Synonyms

A800079 | Dithane A-4 | UNII-784Q9O56S9 | EN300-19974 | FT-0631524 | WLN: WNR DNW | 1,4-Dinitro-benzene | p-Dinitrobenzene

Specifications & Purity

≥98%

Shipped In

FedEx DG Service

Purity

≥98%

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: C1=CC(=CC=C1[N+](=O)[O-])[N+](=O)[O-]
• WGK Germany: 3
• RTECS: CZ7525000
• UN Number: 3443
• Packing Group: II
• Molecular Weight: 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
    • 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)

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

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

• Solubility: Soluble in water. (0.8 g/L) at 20°C.;Solubility in Acetonitrile very faint turbidity;alcohol: soluble 1g in 300ml;boiling water: soluble 1g in 555ml;cold water: soluble 1g in 12,500ml;benzene: very slightly soluble;chloroform: very slightly soluble;ethyl
• Flash Point(°F): 150℃
• Flash Point(°C): 150℃
• Boil Point(°C): 299°C
• Melt Point(°C): 174°C
• Molecular Weight: 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

References

1. Deyi Zhan, Abdul Saeed, Zixuan Li, Chengming Wang, Zhiwu Yu, Junfeng Wang, Nanjing Zhao, Weihong Xu, Jinhuai Liu.  (2020)  Highly fluorescent scandium-tetracarboxylate frameworks: selective detection of nitro-aromatic compounds, sensing mechanism, and their application.  DALTON TRANSACTIONS,  49  (48): (17737-17744).  [PMID:33237063] [10.1039/D0DT03781H]

2. Tao Lu, Yuan Yuan, Yan Jiao, Zhining Wen, Lu Wang, Yihuan Zhao, Yuxiang Zhang, Menglong Li, Xuemei Pu, Tao Xu.  (2016)  Simultaneous spectrophotometric quantification of dinitrobenzene isomers in water samples using multivariate calibration methods.  CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS,      [PMID:] [10.1016/j.chemolab.2016.03.022]

3. Xiaoyu Liu, Wenhao Wu, Daohui Lin, Kun Yang.  (2024)  Linear adsorption of organic compounds on mesoporous activated carbon in bi-solute system.  Heliyon,      [PMID:38352802] [10.1016/j.heliyon.2024.e25729]

4. Chunyan Liu, Yanjuan Liu, Yuefei Zhang, Wei Chen, Sheng Tang.  (2024)  Synergistic expression of ZIF-67 and amphiphilic polymer hydrogel in multi-mode liquid chromatographic separation.  SEPARATION AND PURIFICATION TECHNOLOGY,      [PMID:] [10.1016/j.seppur.2024.127827]

5. Weijie Shang, Yanjie Huang, Yihang Zhang, Ruojia Li, Liping Dai.  (2025)  Quantification of Fatty Acids from Arctium lappa L. Leaves by 13C qNMR and HPLC-CAD.  Journal of Oleo Science,      [PMID:40887267] [10.5650/jos.ess25041]

6. Guoxi Deng, Yaotao Huang, Mingxian Liu, Xiaodan Chen, Yuri Lvov.  (2026)  Aqueous-phase synthesis of Ni2P within clay nanotube lumens for efficient catalytic nitroarene hydrogenation.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:41581452] [10.1016/j.jcis.2026.139948]

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How is this product shipped?

This product is classified as dangerous goods and ships via FedEx DG Service. Ground and other economy services are not available, and delivery to some destinations or address types may be restricted.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 100-25-4, the molecular formula is C6H4N2O4, and the molecular weight is 168.11 g/mol. InChIKey FYFDQJRXFWGIBS-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.