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2-Chloro-4-nitroaniline - 98%, high purity , CAS No.121-87-9
Basic Description
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%
Shipped In
Normal
Taxonomic Classification
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.
Associated Targets(Human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
Pubchem Sid
488180815
Pubchem Sid Url
https://pubchem.ncbi.nlm.nih.gov/substance/488180815
IUPAC Name
2-chloro-4-nitroaniline
INCHI
InChI=1S/C6H5ClN2O2/c7-5-3-4(9(10)11)1-2-6(5)8/h1-3H,8H2
InChIKey
LOCWBQIWHWIRGN-UHFFFAOYSA-N
Smiles
C1=CC(=C(C=C1[N+](=O)[O-])Cl)N
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=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
Citations of This Product
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,
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,
40
(11):
(1450-1458).
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,
64
(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,
56
(7):
(4132–4141).
5.
Zhou Lan, Yangcheng Lu.
(2022)
How the substrate affects amination reaction kinetics of nitrochlorobenzene. Reaction Chemistry & Engineering,
7
(4):
(833-838).
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).
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,
175
(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).
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,
176
(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).
11.
Min Li, Wujun Ma, Liping Zhang, Christiana Agbo, Shaohai Fu.
(2017)
Investigation from Synthesis to Crystal Structure to Application of Ecofriendly Disperse Dyes on One-Step Dyeing of PET Fabric. ACS Sustainable Chemistry & Engineering,
5
(1):
(758–766).
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11 Citations
D2511347