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4-Nitrobenzoyl chloride - for HPLC derivatization, ≥99.0% (GC), high purity , CAS No.122-04-3
Basic Description
Synonyms
4-nitro benzoyl chloride | 4-nitrobenzoyi chloride | NSC5381 | NSC-5381 | SCHEMBL43141 | A804833 | EC 204-517-4 | X3H8PW2GC4 | CAS-122-04-3 | EN300-18044 | 4-Nitrobenzoyl chloride, 98% | Nitrobenzoyl chloride, 4- | 4-Nitrobenzoic acid chloride | NSC 5381
Specifications & Purity
for HPLC derivatization, ≥99%(GC)
Biochemical and Physiological Mechanisms
4-Nitrobenzoyl chloride reacts with triphenylphosphonium salt to synthesize benzofurans (potential positron emission tomography (PET) tracers) by the intramolecular Wittig reaction.It has been used for the derivatisation of Adiol (Androstenediol, an endog
Storage Temp
Store at 2-8°C,Argon charged,Desiccated
Shipped In
Wet ice
This product requires cold chain shipping. Ground and other economy services are not available.
Grade
for HPLC derivatization
Product Description
4-Nitrobenzoyl chloride reacts with triphenylphosphonium salt to synthesize benzofurans (potential positron emission tomography (PET) tracers) by the intramolecular Wittig reaction.It has been used for the derivatisation of Adiol (Androstenediol, an endogenous proliferation agent of prostate cancer).
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Nitrobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Nitrobenzenes
Alternative Parents
Benzoic acids and derivatives Nitroaromatic compounds Benzoyl derivatives Propargyl-type 1,3-dipolar organic compounds Organic oxoazanium compounds Acyl chlorides Organopnictogen compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Benzoic acid or derivatives - Nitrobenzene - Nitroaromatic compound - Benzoyl - C-nitro compound - Organic nitro compound - Acyl chloride - Acyl halide - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Allyl-type 1,3-dipolar organic compound - Organic oxoazanium - Organic nitrogen compound - Organochloride - Organonitrogen compound - Organohalogen compound - Organooxygen 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.
Associated Targets(Human)
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
IUPAC Name
4-nitrobenzoyl chloride
INCHI
InChI=1S/C7H4ClNO3/c8-7(10)5-1-3-6(4-2-5)9(11)12/h1-4H
InChIKey
SKDHHIUENRGTHK-UHFFFAOYSA-N
Smiles
C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]
Isomeric SMILES
C1=CC(=CC=C1C(=O)Cl)[N+](=O)[O-]
WGK Germany
2
RTECS
DM6651000
UN Number
1759
Packing Group
I
Molecular Weight
185.56
Beilstein
473192
Reaxy-Rn
473192
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=473192&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Soluble in terahydrofuran, dichloromethane, chloroform and pyridine.
Sensitivity
Hygroscopic.
Flash Point(°F)
215.6 °F - closed cup
Flash Point(°C)
102℃
Boil Point(°C)
202-205°C（14kPa）
Melt Point(°C)
73°C
Molecular Weight
185.560 g/mol
XLogP3
2.900
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
1
Exact Mass
184.988 Da
Monoisotopic Mass
184.988 Da
Topological Polar Surface Area
62.900 Ų
Heavy Atom Count
12
Formal Charge
0
Complexity
193.000
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.
Jing Ye, Qinghua Li, Yushan Zhang, Qi Su, Zujian Feng, Pingsheng Huang, Chuangnian Zhang, Yinglei Zhai, Weiwei Wang.
(2023)
ROS scavenging and immunoregulative EGCG@Cerium complex loaded in antibacterial polyethylene glycol-chitosan hydrogel dressing for skin wound healing. Acta Biomaterialia,
2.
Ge Zhu, Haoji Lao, Feng Feng, Minyan Wang, Xingzhong Fang, Guofei Chen.
(2022)
Synthesis and characterization of poly(amide-imide)s with high Tg and low CTE derived from isomeric amide-containing diamines. EUROPEAN POLYMER JOURNAL,
179
(111558).
3.
Shengdao Wang, Shuwen Zhang, Yanchao Yang, Zhongxin Dong, Guibin Wang.
(2022)
Direct electrochemical grafting of crystalline PAEK macromolecule on carbon fiber to enhance the interfacial properties of PEEK/CF composites. COMPOSITES SCIENCE AND TECHNOLOGY,
220
(109262).
4.
Guangtao Qian, Fengna Dai, Haiquan Chen, Mengxia Wang, Mengjie Hu, Chunhai Chen, Youhai Yu.
(2021)
Polyimides with low coefficient of thermal expansion derived from diamines containing benzimidazole and amide: Synthesis, properties, and the N-substitution effect. JOURNAL OF POLYMER SCIENCE,
59
(6):
(510-518).
5.
Guangtao Qian, Fengna Dai, Haiquan Chen, Mengxia Wang, Mengjie Hu, Chunhai Chen, Youhai Yu.
(2021)
Incorporation of N-phenyl in poly(benzimidazole imide)s and improvement in H2O-absorbtion and transparency. RSC Advances,
11
(6):
(3770-3776).
6.
Shuangxiong Dai, Yudai Zhou, Haoli Zhang, Zhengxu Cai, Bin Tong, Jianbing Shi, Yuping Dong.
(2020)
Turn-on and color-switchable red luminescent liquid crystals based on pyrrolopyrrole derivatives. Journal of Materials Chemistry C,
8
(32):
(11177-11184).
7.
Guangtao Qian, Haiquan Chen, Guangliang Song, Fengna Dai, Chunhai Chen, Jianan Yao.
(2020)
Superheat-resistant polyimides with ultra-low coefficients of thermal expansion. POLYMER,
196
(122482).
8.
Zhongda Wu, Yanting Du, Quan Zhou, Lianqing Chen.
(2020)
One pot solvothermal synthesis of novel fluorescent phloem-mobile phenylpyrazole amide pesticides fused olefin moieties to enhance insecticidal bioactivities and photodegradation properties. PESTICIDE BIOCHEMISTRY AND PHYSIOLOGY,
163
(51).
9.
Yanhua Yang, Hang Lu, Juqing Liu, Yingzhong Shen.
(2018)
Synthesis and binary/ternary write-once read-many-times electrical memory behaviors of carbazole-based polyimides bearing flexible linkage segment. EUROPEAN POLYMER JOURNAL,
108
(10).
10.
Bo Jiang, Tong Zhang, Liwei Zhao, Zhiming Xu, Yudong Huang.
(2017)
Effect of Polymerizable Photoinitiators on the UV-polymerization behaviors of photosensitive polysiloxane. JOURNAL OF POLYMER SCIENCE PART A-POLYMER CHEMISTRY,
55
(10):
(1696-1705).
11.
Tianfu Wei, Gongke Li, Zhuomin Zhang.
(2017)
Rapid determination of trace semicarbazide in flour products by high-performance liquid chromatography based on a nucleophilic substitution reaction. JOURNAL OF SEPARATION SCIENCE,
40
(9):
(1993-2001).
12.
Dongpeng Li, Zhao Ke, Ke Xu, Tao Li, Dandan Li, Wei Wang, Guangtao Qian, Chunhai Chen.
(2024)
Effect of benzene side groups on polyimide membranes containing spiro-bis-benzimidazole scaffold structures for gas separation. POLYMER,
314
(127764).
13.
Xian Qin, Li Zhu, Xuan An, Cheng Zhang, Jiawei Li, Fei Yan, Wenjin Zhang, Kai Qu, Kun Zhang, Wei Wu, Guicheng Wu.
(2024)
Hybrid cell membranes camouflaged copper-loaded nano-prodrug for tumor angiogenesis inhibition and cell cuproptosis. CHEMICAL ENGINEERING JOURNAL,
493
(152323).
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13 Citations
F2527023