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

CAS: 99-54-7 Cat. No.: D155955 Summenformel: C₆H₃Cl₂NO₂ Molekulargewicht: 192 EG-Nummer: 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

Übersicht

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

Synonyme

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

Spezifikationen & Reinheit

≥97%(GC)

Storage

Room temperature

Verschickt in

FedEx DG Service

Reinheit

≥97%(GC)

Namen und Kennungen

• Pubchem Sid: 488180434
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180434
• Kanonisches Lächeln: 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
• Isomere SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)Cl
• WGK Deutschland: 3
• RTECS: CZ5250000
• UN-Nummer: 2811
• Verpackungsgruppe: I
• Molekulargewicht: 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
    • 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 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
• 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: 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

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Discover Target: APEX1

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Salmonella typhimurium (15756 Activities)

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Discover Target: lef

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Flammpunkt (°F): 253°F
• Flammpunkt (°C): 123 °C
• Siedepunkt (°C): 255°C
• Schmelzpunkt (°C): 38°C-43°C
• Molekulargewicht: 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

Referenzen

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]

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥97% purity, determined by gas chromatography (GC). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature.

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 99-54-7, the molecular formula is C6H3Cl2NO2, and the molecular weight is 192 g/mol. InChIKey NTBYINQTYWZXLH-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.