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Dichloroacetonitrile - Standard for GC,≥99.5%(GC), high purity , CAS No.3018-12-0
Basic Description
Synonyms
DICHLOROACETONITRILE | 3018-12-0 | 2,2-dichloroacetonitrile | Acetonitrile, dichloro- | Dichloromethyl cyanide | DTXSID3021562 | CHEBI:82444 | O0L64V63M9 | NSC-60511 | C2HCl2N | CCRIS 942 | HSDB 6861 | EINECS 221-159-4 | NSC 60511 | Dichloroacetonitrile; Dichloromethyl cyanide; NSC
Specifications & Purity
Standard for GC, ≥99.5%(GC)
Shipped In
Normal
Grade
Standard for GC
Taxonomic Classification
Kingdom
Organic compounds
Superclass
Organic nitrogen compounds
Class
Organonitrogen compounds
Subclass
Organic cyanides
Intermediate Tree Nodes
Not available
Direct Parent
Nitriles
Alternative Parents
Organopnictogen compounds Organochlorides Hydrocarbon derivatives Alkyl chlorides
Molecular Framework
Aliphatic acyclic compounds
Substituents
Nitrile - Carbonitrile - Organopnictogen compound - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
Description
This compound belongs to the class of organic compounds known as nitriles. These are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N.
External Descriptors
aliphatic nitrile
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
2,2-dichloroacetonitrile
INCHI
InChI=1S/C2HCl2N/c3-2(4)1-5/h2H
InChIKey
STZZWJCGRKXEFF-UHFFFAOYSA-N
Smiles
C(#N)C(Cl)Cl
Isomeric SMILES
C(#N)C(Cl)Cl
WGK Germany
3
RTECS
AL8465000
UN Number
2810
Packing Group
I
Molecular Weight
109.94
Beilstein
1739029
Reaxy-Rn
1739029
Reaxys-RN_link_address
https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1739029&ln=
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Refractive Index
1.441
Flash Point(°C)
35°C
Boil Point(°C)
112～113°C
Molecular Weight
109.940 g/mol
XLogP3
1.300
Hydrogen Bond Donor Count
0
Hydrogen Bond Acceptor Count
1
Rotatable Bond Count
0
Exact Mass
108.949 Da
Monoisotopic Mass
108.949 Da
Topological Polar Surface Area
23.800 Ų
Heavy Atom Count
5
Formal Charge
0
Complexity
59.300
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.
Zhen Pang, Peifeng Zhang, Xinyi Chen, Feilong Dong, Jing Deng, Cong Li, Junping Liu, Xiaoyan Ma, Andrea M. Dietrich.
(2022)
Occurrence and modeling of disinfection byproducts in distributed water of a megacity in China: Implications for human health. SCIENCE OF THE TOTAL ENVIRONMENT,
848
(157674).
2.
Qi Wang, Liwei Luo, Nan Huang, Wenlong Wang, Yuzhou Rong, Zhiwei Wang, Yi Yuan, Ao Xu, Jianglei Xiong, Qianyuan Wu, Hongying Hu.
(2022)
Evolution of low molecular weight organic compounds during ultrapure water production process: A pilot-scale study. SCIENCE OF THE TOTAL ENVIRONMENT,
830
(154713).
3.
Feilong Dong, Zhen Pang, Jianquan Yu, Jing Deng, Xueyan Li, Xiaoyan Ma, Andrea M. Dietrich, Yang Deng.
(2022)
Spatio-temporal variability of halogenated disinfection by-products in a large-scale two-source water distribution system with enhanced chlorination. JOURNAL OF HAZARDOUS MATERIALS,
423
(127113).
4.
Yan Wang, Lingfei Li, Zhe Sun, Huiyu Dong, Jianwei Yu, Zhimin Qiang.
(2021)
Removal of disinfection by-product precursors in drinking water treatment processes: Is fluorescence parallel factor analysis a promising indicator?. JOURNAL OF HAZARDOUS MATERIALS,
418
(126298).
5.
Qiufeng Lin, Feilong Dong, Cong Li, Junkui Cui.
(2021)
Disinfection byproduct formation from algal organic matters after ozonation or ozone combined with activated carbon treatment with subsequent chlorination. Journal of Environmental Sciences,
104
(233).
6.
Feilong Dong, Jiaqi Liu, Cong Li, Qiufeng Lin, Tuqiao Zhang, Kejia Zhang, Virender K. Sharma.
(2019)
Ferrate(VI) pre-treatment and subsequent chlorination of blue-green algae: Quantification of disinfection byproducts. ENVIRONMENT INTERNATIONAL,
133
(105195).
7.
Dong Li, Wen Cheng, Xiaoping Zhou, Xing Zheng, Jiehui Ren, Ting Meng.
(2024)
Insight into the role of stress response and toxic mechanism induced by Chloro-haloacetonitrile in vitro. ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY,
284
(116999).
8.
Jinxiu Lou, Lu Yin, Feilong Dong, Zhanfei He, Huijie Lu, Shuangxi Fang, Xiangliang Pan.
(2025)
Wane-and-wax mechanism of nitrogenous disinfection byproducts with constant Cl/N peak under UV/chlorine treatment: Implication for new drinking water disinfection strategy. WATER RESEARCH,
268
(122651).
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8 Citations
H2210016