2-Chloro-4-nitroaniline - ≥98% , CAS No.121-87-9

CAS: 121-87-9 Cat. No.: C103975 Molecular Weight: 172.57 Beilstein Registry Number: 12732 EC Number: 204-502-2

GRADE & PURITY ≥98%

Synonyms

J-508775 | D88095 | EINECS 204-502-2 | NSC3548 | NSC-3548 | WLN: ZR BG DNW | DTXSID4021973 | 1-AMINO-2-CHLORO-4-NITROBENZENE | SCHEMBL532698 | (2-chloro-4-nitrophenyl)amine | (2-chloro-4-nitro-phenyl)-amine | AM20060498 | AKOS000120340 | BS-3940 | 2-Chlor

Storage

Room temperature

Shipped In

FedEx DG Service

Specifications

Synonyms

J-508775 | D88095 | EINECS 204-502-2 | NSC3548 | NSC-3548 | WLN: ZR BG DNW | DTXSID4021973 | 1-AMINO-2-CHLORO-4-NITROBENZENE | SCHEMBL532698 | (2-chloro-4-nitrophenyl)amine | (2-chloro-4-nitro-phenyl)-amine | AM20060498 | AKOS000120340 | BS-3940 | 2-Chlor

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

FedEx DG Service

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

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488180815
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488180815
• Canonical Smiles: C1=CC(=C(C=C1[N+](=O)[O-])Cl)N
• IUPAC Name: 2-chloro-4-nitroaniline
• InChIKey: LOCWBQIWHWIRGN-UHFFFAOYSA-N
• INCHI: 1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
• Isomeric SMILES: C1=CC(=C(C=C1[N+](=O)[O-])Cl)N
• WGK Germany: 2
• RTECS: BX1400000
• UN Number: 2237
• Packing Group: III
• Molecular Weight: 172.57
• Beilstein: 12732
• Reaxy-Rn: 638657
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=638657&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 Aniline and substituted anilines Chlorobenzenes Aryl chlorides Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Primary amines Organopnictogen compounds Organochlorides Organic zwitterions Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Nitrobenzene - Nitroaromatic compound - Aniline or substituted anilines - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - C-nitro compound - Organic nitro compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic 1,3-dipolar compound - Organic zwitterion - Primary amine - Organonitrogen compound - Organochloride - Organohalogen compound - Hydrocarbon derivative - Amine - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen 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)

AR Tclin Androgen Receptor (11781 Activities)

Discover Target: AR

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 benzene 、ether and alcohol. Insoluble in water.
• Sensitivity: Moisture sensitive.
• Flash Point(°F): 379.4 °F
• Flash Point(°C): 193 °C
• Boil Point(°C): 200 °C
• Melt Point(°C): 105-108°C
• Molecular Weight: 172.570 g/mol
• XLogP3: 2.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 172.004 Da
• Monoisotopic Mass: 172.004 Da
• Topological Polar Surface Area: 71.800 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. Qing Guo, Weiguo Chen, Dongming Qi, Pu Gao, Min Wang, Daquan Zhu, Jie Ling, Zhihua Cui.  (2023)  Photostability of Mannich-type dyed silk fibroin with pyrazolone-containing aromatic primary amine dyes.  COLORATION TECHNOLOGY,      [PMID:] [10.1111/cote.12743]

2. Hao Zhe Hou, Yan Su, Ge Lin Liu, Yao Jia Peng, Jian Ping Wang.  (2023)  Determination of niclosamide and its two metabolites in fish by molecularly imprinted microsphere-based pseudo-ELISA.  Food Additives and Contaminants Part A-Chemistry Analysis Control Exposure & Risk Assessment,      [PMID:37820002] [10.1080/19440049.2023.2267139]

3. Ying Wang, Kai Yan, Zi-Qing Du, Jia-Jie Long.  (2022)  Theoretical design, prediction and synthesis of a magenta dye SCFX-AYRL for sustainable coloration of natural fibers in SCF-CO2.  Journal of CO2 Utilization,      [PMID:] [10.1016/j.jcou.2022.102197]

4. Di Zhang, Tom Bond, Yang Pan, Mingli Li, Jiayi Luo, Rong Xiao, Wenhai Chu.  (2022)  Identification, Occurrence, and Cytotoxicity of Haloanilines: A New Class of Aromatic Nitrogenous Disinfection Byproducts in Chloraminated and Chlorinated Drinking Water.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:35302737] [10.1021/acs.est.1c07375]

5. 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]

6. Zhou Lan, Yangcheng Lu.  (2021)  An intensified chlorination process of 4-nitroaniline in a liquid–liquid microflow system.  Reaction Chemistry & Engineering,  6  (12): (2259-2265).  [PMID:] [10.1039/D1RE00379H]

7. Mingyue Wang, Neveen Mohamed Hashem, Hongjuan Zhao, Jian Wang, Yanfeng Sun, Xiaoqing Xiong, Laijiu Zheng, Mamdouh Sofan, Tarek Abou Elmaaty.  (2021)  Effect of the degree of esterification of disperse dyes on the dyeing properties of polyethylene terephthalate in supercritical carbon dioxide.  JOURNAL OF SUPERCRITICAL FLUIDS,      [PMID:] [10.1016/j.supflu.2021.105270]

8. Guangtao Qian, Haiquan Chen, Guangliang Song, Jianan Yao, Mengjie Hu, Chunhai Chen.  (2020)  Synthesis of polyimides with lower H2O-absorption and higher thermal properties by incorporation of intramolecular H-bonding.  JOURNAL OF POLYMER SCIENCE,  58  (7): (969-976).  [PMID:] [10.1002/pol.20190233]

9. Shuaijun Fang, Gaofeng Feng, Yuqiu Guo, Weiguo Chen, Hongfei Qian.  (2020)  Synthesis and application of urethane-containing azo disperse dyes on polyamide fabrics.  DYES AND PIGMENTS,      [PMID:] [10.1016/j.dyepig.2020.108225]

10. Nadeem Muhammad, Yun Zhang, Weixia Li, Yong-Gang Zhao, Amjad Ali, Qamar Subhani, Tariq Mahmud, Junwei Liu, Hairong Cui, Yan Zhu.  (2018)  Determination of nitenpyram and 6-chloronicotinic acid in environmental samples by ion chromatography coupled with online photochemically induced fluorescence detector.  JOURNAL OF SEPARATION SCIENCE,  41  (22): (4096-4104).  [PMID:30230241] [10.1002/jssc.201800612]

11. Min Li, Wujun Ma, Liping Zhang, Christiana Agbo, Shaohai Fu.  (2016)  Investigation from Synthesis to Crystal Structure to Application of Ecofriendly Disperse Dyes on One-Step Dyeing of PET Fabric.  ACS Sustainable Chemistry & Engineering,      [PMID:] [10.1021/acssuschemeng.6b02100]