3,4-Dichloronitrobenzene - ≥97%(GC) , CAS No.99-54-7

CAS: 99-54-7 Cat. No.: D155955 Molecular Weight: 192 EC Number: 202-764-2

GRADE & PURITY ≥97%(GC)

Synonyms

IJT74JI7FS | DTXCID504999 | WLN: WNR CG DG | BRN 1818163 | 3,4-Dichlornitrobenzen | A19495 | AI3-03268 | D0388 | InChI=1/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3 | DCNB | DTXSID8024999 | NSC99806 | NSC-99806 | SCHEMBL85918 | AKOS005157643 | 3,4-Dichlorn

Storage

Room temperature

Shipped In

FedEx DG Service

Overview

application：

1,2-Dichloro-4-nitrobenzene is an intermediate in the synthesis of agrochemicals. Studies have been conducted to use 1,2-Dichloro-4-nitrobenzene as an organic intermediate for the synthetic preparation of ciprofloxacin.

Specifications

Synonyms

IJT74JI7FS | DTXCID504999 | WLN: WNR CG DG | BRN 1818163 | 3, 4-Dichlornitrobenzen | A19495 | AI3-03268 | D0388 | InChI=1/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3 | DCNB | DTXSID8024999 | NSC99806 | NSC-99806 | SCHEMBL85918 | AKOS005157643 | 3, 4-Dichlorn

Specifications & Purity

≥97%(GC)

Storage

Room temperature

Shipped In

FedEx DG Service

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%(GC)

Names and Identifiers

• Pubchem Sid: 488180434
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180434
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
• IUPAC Name: 1,2-dichloro-4-nitrobenzene
• InChIKey: NTBYINQTYWZXLH-UHFFFAOYSA-N
• INCHI: 1S/C6H3Cl2NO2/c7-5-2-1-4(9(10)11)3-6(5)8/h1-3H
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
• WGK Germany: 3
• RTECS: CZ5250000
• UN Number: 2811
• Packing Group: I
• Molecular Weight: 192
• Reaxy-Rn: 1818163
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1818163&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 Dichlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - 1,2-dichlorobenzene - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - 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 - Organohalogen compound - Organochloride - Organonitrogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen 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: Not available

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)

GSTM2 Tchem Glutathione S-transferase Mu 2 (77 Activities)

Discover Target: GSTM2

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

HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)

Discover Target: HSD17B10

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

APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)

Discover Target: APEX1

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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): 253°F
• Flash Point(°C): 123 °C
• Boil Point(°C): 255°C
• Melt Point(°C): 38°C-43°C
• Molecular Weight: 192.000 g/mol
• XLogP3: 3.100
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 190.954 Da
• Monoisotopic Mass: 190.954 Da
• Topological Polar Surface Area: 45.800 Ų
• Heavy Atom Count: 11
• Formal Charge: 0
• Complexity: 159.000
• 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. Cholnam Ri, Fengxiang Li, Hyokchol Mun, Linan Liu, Jingchun Tang.  (2022)  Ball-milled Fe0/FeS2 enhanced interaction of Shewanella oneidensis MR-1 with anaerobic microbial community: Impact on 2,4-dichloronitrobenzene reduction and methane yield.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2022.139086]

2. Simeng Chu, Yujie Lu, Wenjuan Liu, Xiaoyao Ma, Jiamin Peng, Xiaoying Wang, Min Jiang, Gang Bai.  (2022)  Ursolic acid alleviates tetrandrine-induced hepatotoxicity by competitively binding to the substrate-binding site of glutathione S-transferases.  PHYTOMEDICINE,      [PMID:35820303] [10.1016/j.phymed.2022.154325]

3. Zhou Lan, Yangcheng Lu.  (2022)  How the substrate affects amination reaction kinetics of nitrochlorobenzene.  Reaction Chemistry & Engineering,  7  (4): (833-838).  [PMID:] [10.1039/D1RE00534K]

4. Binbin Feng, Qionghao Xu, Xiaoxue Wu, Chunlin Ye, Yanghe Fu, De-Li Chen, Fumin Zhang, Weidong Zhu.  (2021)  MOF-derived N-doped carbon composites embedded with Fe/Fe3C nanoparticles as highly chemoselective and stable catalysts for catalytic transfer hydrogenation of nitroarenes.  APPLIED SURFACE SCIENCE,      [PMID:] [10.1016/j.apsusc.2021.149837]

5. Lan Zhou, Lu Yangcheng.  (2021)  Continuous nitration of o-dichlorobenzene in micropacked-bed reactor: process design and modelling.  Journal of Flow Chemistry,  11  (2): (171-179).  [PMID:] [10.1007/s41981-020-00132-3]

6. Nannan Zhan, Yan Xiao, Xingkun Chen, Yuan Tan, Yunjie Ding.  (2024)  Carbon Materials with Different Dimensions Supported Pt Catalysts for Selective Hydrogenation of 3,4-Dichloronitrobenzene to 3,4-Dichloroaniline.  Catalysts,  14  (10): (724).  [PMID:] [10.3390/catal14100724]