2，4-Dinitroaniline - GR, ≥99% , CAS No.97-02-9

CAS: 97-02-9 Cat. No.: D112596 Fórmula: C₆H₅N₃O₄ Peso molecular: 183.13 Beilstein Registry Number: 982999 Número CE: 202-553-5

GRADE & PURITY GR, ≥99%

Synonyms

2,4-Dinitroanilin | 1-Amino-2,4-dinitrobenzene

Storage

Room temperature,Argon charged

Shipped In

FedEx DG Service

Specifications

Sinónimos

2,4-Dinitroanilin | 1-Amino-2,4-dinitrobenzene

Especificações e pureza

GR, ≥99%

Condições de armazenamento de armazenamento

Room temperature,Argon charged

Enviado em

FedEx DG Service

Grau

GR

Pureza

≥99%

Nomes e identificadores

• Pubchem Sid: 504751301
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504751301
• Sorrisos canónicos: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
• IUPAC Name: 2,4-dinitroaniline
• InChIKey: LXQOQPGNCGEELI-UHFFFAOYSA-N
• INCHI: 1S/C6H5N3O4/c7-5-2-1-4(8(10)11)3-6(5)9(12)13/h1-3H,7H2
• SMILES isoméricas: C1=CC(=C(C=C1[N+](=O)[O-])[N+](=O)[O-])N
• WGK Alemanha: 3
• RTECS: BX9100000
• Número UN: 1596
• Grupo de embalagem: II
• Peso molecular: 183.13
• Beilstein: 982999
• Reaxy-Rn: 982999
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=982999&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Aniline and substituted anilines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Aniline and substituted anilines
• Intermediate Tree Nodes: Not available
• Direct Parent: Dinitroanilines
• Alternative Parents: Nitrobenzenes Nitroaromatic compounds Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Dinitroaniline - Nitrobenzene - Nitroaromatic compound - C-nitro compound - Organic nitro compound - Organic oxoazanium - Allyl-type 1,3-dipolar organic compound - Propargyl-type 1,3-dipolar organic compound - Organic 1,3-dipolar compound - Organic nitrogen compound - Organic zwitterion - Primary amine - Organonitrogen compound - Amine - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Aromatic homomonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as dinitroanilines. These are organic compounds containing an aniline moiety, which is substituted at 2 positions by a nitro group.
• External Descriptors: nitroaniline

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

Alvos associados (humanos)

NR3C1 Tclin Glucocorticoid receptor (14987 Activities)

Discover Target: NR3C1

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

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

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

Alvos associados (não humanos)

Salmonella typhimurium (15756 Activities)

Explore this target

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

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: Solubility in hot Methanol almost transparency
• Sensibilidade: Light & Air sensitive.
• Ponto de inflamação (°F): 435.2 °F
• Ponto de inflamação (°C): 223.9℃
• Ponto de fusão (°C): 176-178°C
• Peso molecular: 183.120 g/mol
• XLogP3: 1.000
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 0
• Exact Mass: 183.028 Da
• Monoisotopic Mass: 183.028 Da
• Topological Polar Surface Area: 118.000 Ų
• Heavy Atom Count: 13
• Formal Charge: 0
• Complexity: 221.000
• 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

Referências

1. Yu-Fen Bao, Yi-Jie Wang, Yu-Chen Wang, Ding-Hua Liu.  (2023)  Homogeneous base catalyst with high activity and stability for synthesis of dimethyl carbonate by transesterification.  RSC Advances,  13  (14): (9347-9352).  [PMID:36959885] [10.1039/D3RA00164D]

2. Wensheng Wei, Yuxin Wang, Zizhen Yan, Jiaxiang Hou, Guangwen Xu, Lei Shi.  (2023)  One-step DMC synthesis from CO2 under catalysis of ionic liquids prepared with 1,2-propylene glycol.  CATALYSIS TODAY,      [PMID:] [10.1016/j.cattod.2023.114052]

3. Chuanrui Qin, Mengtao Dang, Yifei Meng, Dongfeng Zhao.  (2023)  Fusion calorimetric experiments and QSPR modeling to inversely explore the accuracy of thermodynamic methods: A case study of the apparent activation energies of 18 aromatic nitro compounds.  PROCESS SAFETY AND ENVIRONMENTAL PROTECTION,      [PMID:] [10.1016/j.psep.2023.02.020]

4. Shuangying Li, Qingxiang Zhou, Zhi Li, Menghua Liu, Yanhui Li, Chunmao Chen.  (2022)  Effective and selective measurement of 2,4-dinitroaniline utilizing constructed fluorescent carbon dots sensor derived from vitamin B1.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:36323094] [10.1016/j.saa.2022.122040]

5. Fei Chen, Wensheng Wei, Yunsheng Gao, Yuxin Wang, Zizhen Yan, Zhanguo Zhang, Haiming Yu, Guangwen Xu, Lei Shi.  (2022)  Synthesis of highly effective [Emim]IM applied in one-step CO2 conversion to dimethyl carbonate.  Journal of CO2 Utilization,      [PMID:] [10.1016/j.jcou.2022.102178]

6. Maolin Wang, Tingwen Wei, Long Jiang, Jing Wang, Yajing Li, Wenyan Wu, Xiaojian Huang, Fang Wang, Sheng Lu, Xiaoqiang Chen.  (2022)  A naphthalimide-based fluorescent probe for quantitative sensing of UV light.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2022.110673]

7. 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]

8. Li Shusheng, Yang Shanshan, Zhu Xiaoli, Jiang Xubao, Kong Xiang Zheng.  (2019)  Easy preparation of superoleophobic membranes based on cellulose filter paper and their use for water–oil separation.  CELLULOSE,  26  (11): (6813-6823).  [PMID:] [10.1007/s10570-019-02552-4]

9. Xu Xiuzhu, Chen Shuixia, Zhuang Linzhou, Zheng Chunhao, Wu Yingzhu.  (2014)  Establishment of a novel surface-imprinting system for melamine recognition and mechanism of template–matrix interactions.  JOURNAL OF MATERIALS SCIENCE,  49  (7): (2853-2863).  [PMID:] [10.1007/s10853-013-7991-4]

10. Yali Yang, Jia Chen, Xiaojing Liang, Bei Liu, Kaijun Quan, Xiuhui Liu, Hongdeng Qiu.  (2024)  Adjustable chromatographic performance of silica-based mixed-mode stationary phase through the control of co-grafting amounts of imidazole and C18 chain.  JOURNAL OF CHROMATOGRAPHY A,      [PMID:38598894] [10.1016/j.chroma.2024.464889]

11. Mingye Li, Yuyu Dong, Zheng Wang, Yanjun Zhao, Yujie Dai, Baoxin Zhang.  (2024)  Engineering Hypoxia-Responsive 6-Aminonicotinamide Prodrugs for On-Demand NADPH Depletion and Redox Manipulation.  Journal of Materials Chemistry B,      [PMID:39129477] [10.1039/D4TB01338G]

Perguntas frequentes

What is the purity of this product?

This product is supplied at ≥99% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

What does GR mean?

GR is a defined analytical purity tier suitable for general analytical and reagent applications. It specifies a minimum assay percentage, controlled limits on common impurities (water, heavy metals, residue on ignition), and lot-to-lot consistency. GR is one of several purity tiers — choose based on the sensitivity and regulatory requirements of your method.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

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 97-02-9, the molecular formula is C6H5N3O4, and the molecular weight is 183.13 g/mol. InChIKey LXQOQPGNCGEELI-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.