1,2-Dinitrobenzene - ≥98% , CAS No.528-29-0

CAS: 528-29-0 Cat. No.: D111111 Summenformel: C₆H₄N₂O₄ Molekulargewicht: 168.11 Beilstein Registry Number: 642224 EG-Nummer: 208-431-8

GRADE & PURITY ≥98%

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-

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Übersicht

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.
1,2-Dinitrobenzene was used as internal standard for analysis of the explosives, TNT, RDX, and tetryl in sea water by vapor phase chromatography with the nickel-63 electron capture detector.

Specifications

Synonyme

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-

Spezifikationen & Reinheit

≥98%

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Reinheit

≥98%

Namen und Kennungen

• Pubchem Sid: 488181168
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488181168
• Kanonisches Lächeln: 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
• Isomere SMILES: C1=CC=C(C(=C1)[N+](=O)[O-])[N+](=O)[O-]
• WGK Deutschland: 3
• RTECS: CZ7450000
• UN-Nummer: 3443(solid)1597(solution)
• Verpackungsgruppe: II
• Molekulargewicht: 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
    • Klasse Benzene and substituted derivatives
      • Subclass Nitrobenzenes

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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

Zugehörige Ziele (nicht menschlich)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: chloroform: soluble 5%, clear, yellow-green
• Flammpunkt (°F): 302.0 °F
• Flammpunkt (°C): 150℃
• Siedepunkt (°C): 319 °C/773 mmHg
• Schmelzpunkt (°C): 118°C
• Molekulargewicht: 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

Referenzen

1. Yuhang Xing, Ruyi Li, Lu Xue, Mianhong Chen, Xuli Lu, Zhihao Duan, Wei Zhou, Jihua Li.  (2022)  Double emulsion (W/O/W) gel stabilised by polyglycerol polyricinoleate and calcium caseinate as mangiferin carrier: insights on formulation and stability properties.  INTERNATIONAL JOURNAL OF FOOD SCIENCE AND TECHNOLOGY,  57  (8): (5268-5279).  [PMID:] [10.1111/ijfs.15856]

2. Shichun Weng, Wenqian Wu, Zichao Guo, Fuqing Meng, Ying Chen, Wanghua Chen.  (2021)  The formation mechanism and thermal decomposition kinetics of 2,4,6-trinitroresorcinol in the dinitrobenzene production.  PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,      [PMID:] [10.1016/j.psep.2021.11.014]

3. Yanan Dou, Lan Guo, Guoliang Li, Xiaoxia Lv, Lian Xia, JinmaoYou.  (2019)  Amino group functionalized metal-organic framework as dispersive solid-phase extraction sorbent to determine nitrobenzene compounds in water samples.  MICROCHEMICAL JOURNAL,      [PMID:] [10.1016/j.microc.2019.01.035]

4. Sheng-Ming Xie, Nan Fu, Li Li, Bao-Yan Yuan, Jun-Hui Zhang, Yan-Xia Li, Li-Ming Yuan.  (2018)  Homochiral Metal–Organic Cage for Gas Chromatographic Separations.  ANALYTICAL CHEMISTRY,      [PMID:29989398] [10.1021/acs.analchem.8b01670]

5. Jun-Hui Zhang, Mei Zhang, Sheng-Ming Xie, Pin-Gang He, Li-Ming Yuan.  (2015)  A novel inorganic mesoporous material with a nematic structure derived from nanocrystalline cellulose as the stationary phase for high-performance liquid chromatography.  Analytical Methods,  7  (8): (3448-3453).  [PMID:] [10.1039/C5AY00551E]

6. Jun-Hui Zhang, Sheng-Ming Xie, Mei Zhang, Min Zi, Pin-Gang He, Li-Ming Yuan.  (2014)  Novel Inorganic Mesoporous Material with Chiral Nematic Structure Derived from Nanocrystalline Cellulose for High-Resolution Gas Chromatographic Separations.  ANALYTICAL CHEMISTRY,      [PMID:25188539] [10.1021/ac502073g]

7. Mei Zhang, Jun-Hui Zhang, Yan Zhang, Bang-Jin Wang, Sheng-Ming Xie, Li-Ming Yuan.  (2013)  Chromatographic study on the high performance separation ability of a homochiral [Cu2(d-Cam)2(4,4′-bpy)]n based-column by using racemates and positional isomers as test probes.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:24373537] [10.1016/j.chroma.2013.12.023]

8. Pin Gong, Shan Yue, Jie Wang, Ke Xu, Wenjuan Yang, Nan Li, Jing Wang, Yanni Zhao, Fuxin Chen, Yuxi Guo.  (2025)  Effect of ultrasound synergistic pH shift modification treatment on Hericium erinaceus protein structure and its application in 3D printing.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:39788265] [10.1016/j.ijbiomac.2025.139562]

9. 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]

Häufig gestellte Fragen

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

The CAS Number is 528-29-0, the molecular formula is C6H4N2O4, and the molecular weight is 168.11 g/mol. InChIKey IZUKQUVSCNEFMJ-UHFFFAOYSA-N.

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 documentation is provided?

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