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p-Chlorotoluene - reagent grade,97%, high purity , CAS No.106-43-4
Basic Description
Synonyms
4-methylchlorobenzene | 4-methyl-chlorobenzene | DTXCID904814 | p-Chlorotoluene [UN2238] [Flammable liquid] | AKOS000120044 | S0660 | Tox21_201408 | STL280325 | CAS-106-43-4 | FT-0659662 | Q8R236H42N | 4-Chloro-1-methylbenzene | 1-chloranyl-4-methyl-benz
Specifications & Purity
CP, ≥97%
Shipped In
Normal
Grade
CP
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Benzenoids
Class
Benzene and substituted derivatives
Subclass
Halobenzenes
Intermediate Tree Nodes
Not available
Direct Parent
Chlorobenzenes
Alternative Parents
Toluenes Aryl chlorides Organochlorides Hydrocarbon derivatives
Molecular Framework
Aromatic homomonocyclic compounds
Substituents
Toluene - Chlorobenzene - Aryl halide - Aryl chloride - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aromatic homomonocyclic compound
Description
This compound belongs to the class of organic compounds known as chlorobenzenes. These are compounds containing one or more chlorine atoms attached to a benzene moiety.
External Descriptors
a small molecule
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
IUPAC Name
1-chloro-4-methylbenzene
INCHI
InChI=1S/C7H7Cl/c1-6-2-4-7(8)5-3-6/h2-5H,1H3
InChIKey
NPDACUSDTOMAMK-UHFFFAOYSA-N
Smiles
CC1=CC=C(C=C1)Cl
Isomeric SMILES
CC1=CC=C(C=C1)Cl
WGK Germany
1
UN Number
2238
Packing Group
III
Molecular Weight
126.59
Beilstein
1903635
Reaxy-Rn
1903635
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1903635&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Solubility
Insoluble in water, soluble in ethanol, chloroform, acetic acid, and miscible in ether.
Refractive Index
1.52
Flash Point(°F)
11 °C
Flash Point(°C)
11°C
Boil Point(°C)
162°C
Melt Point(°C)
6-8 °C
Molecular Weight
126.580 g/mol
XLogP3
3.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
0
Rotatable Bond Count
0
Exact Mass
126.024 Da
Monoisotopic Mass
126.024 Da
Topological Polar Surface Area
0.000 Ų
Heavy Atom Count
8
Formal Charge
0
Complexity
62.800
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.
Xiaoying Feng, Yixin Kuang, Suxin Zhou, Juan Zheng, Gangfeng Ouyang.
(2023)
New insights into the effects of isomeric chlorine substitution on microstructures and enrichment capacities of functionalized polystyrene nanospheres. CHEMICAL ENGINEERING JOURNAL,
476
(146887).
2.
Yong Wei, Chunbiao Liu, Yonghui Zhang, Chen Shi, Yixiong Tang, Chunlan Liu, Yudong Su, Chen Wang, Yu Zhang, Zhihai Liu.
(2023)
All-Fiber SPR Microfluidic Chip for Arctigenin Detection. IEEE SENSORS JOURNAL,
23
(12):
(12838-12844).
3.
Lei Yuan, Cai Xu, Shaoyong Zhang, Mincheng Yu, Xiaozhong Wang, Yingqi Chen, Liyan Dai.
(2023)
Role of oxygen vacancy in spinel (FeCoNiCrMn)3O4 high entropy oxides prepared via two different methods for the selective CH bond oxidation of p-chlorotoluene. JOURNAL OF COLLOID AND INTERFACE SCIENCE,
640
(359).
4.
Lijing Zhang, Jiaqi Han, Yuchao Wang, Wenbo Yang, Shengyang Tao.
(2022)
Pd/Mg(OH)2/MgO–ZrO2 Nanocomposite Systems for Highly Efficient Suzuki–Miyaura Coupling Reaction at Room Temperature: Implications for Low-Carbon Green Organic Synthesis. ACS Applied Nano Materials,
5
(6):
(8059–8069).
5.
Jie Deng, Wanying Lei, Junwei Fu, Huile Jin, Quanlong Xu, Shun Wang.
(2022)
Enhanced Selective Photooxidation of Toluene to Benzaldehyde over Co3O4-Modified BiOBr/AgBr S-Scheme Heterojunction. Solar RRL,
6
(8):
(2200279).
6.
Jie Yang, Liyuan Huai, Jiang Gan, Hualei Hu, Shenghu Zhou, Jian Zhang.
(2022)
Self-Etherification of 5-Hydroxymethylfurfural to 5,5′(Oxy-bis(methylene))bis-2-furfural over Hierarchically Micromesoporous ZSM-5: The Role of Brønsted- and Lewis-Acid Sites. INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH,
61
(1):
(987–994).
7.
Xue Li, Yuan-Yuan Cui, Cheng-Xiong Yang.
(2021)
Covalent coupling fabrication of microporous organic network bonded capillary columns for gas chromatographic separation. TALANTA,
224
(121914).
8.
Ke Bei, Chuanyong Zhang, Junliang Wang, Kai Li, Jinghui Lyu, Jia Zhao, Jie Chen, I-Ming Chou, Zhiyan Pan.
(2016)
Solubility and dissolution mechanism of 4-chlorotoluene in subcritical water investigated in a fused silica capillary reactor by in situ Raman spectroscopy. FLUID PHASE EQUILIBRIA,
425
(93).
9.
Xi Zhang, Xiaohuan Zang, Guijiang Zhang, Chun Wang, Zhi Wang.
(2015)
Application of mesoporous carbon as a solid-phase microextraction fiber coating for the extraction of volatile aromatic compounds. JOURNAL OF SEPARATION SCIENCE,
38
(16):
(2880-2886).
10.
Yang Liu, Jian Li, Jiawei Liu, Changwei Tang, Quan Bai.
(2024)
Fabrication of hierarchically porous University of Oslo-66@silica shell-core stationary phase by phosphoric acid etching strategy for enhanced separation performance in liquid chromatography. MICROCHEMICAL JOURNAL,
204
(111110).
11.
Shandi Zhong, Cai Xu, Quanfu Long, Hang Zhou, Jianhai Yang, Jia Guo, Xiaozhong Wang, Liyan Dai.
(2025)
Highly catalytic performance for the selective C–H bond oxidation of p-chlorotoluene over Co, Cr co-doped OMS-2 catalyst. CHEMICAL ENGINEERING SCIENCE,
302
(120789).
12.
Zeqi Wu, Feng Niu, Wenhao Yao, Siyuan Gao, Da Chen, Yuexiang Huang.
(2024)
Photocatalytic Selective Oxidation of Toluene over Chlorine-Coordinated MIL-101(Fe) under Ambient Conditions. LANGMUIR,
40
(40):
(20841-20847).
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12 Citations
C1519004