2-Chloroethyl isocyanate - ≥97% , CAS No.1943-83-5

CAS: 1943-83-5 Cat. No.: C106493 Molecular Weight: 105.52 Beilstein Registry Number: 1071429 EC Number: 217-734-4

GRADE & PURITY ≥97%

Synonyms

2-chloroethyl isocyanate, low hcl, 97% | 2-Chlorethylisokyanat | A4278 | beta-chloroethyl isocyanate | Z-1016 | chlorethylisocyanate | I0293 | Chloroethylisocyanate | Ethane, 1-chloro-2-isocyanato- | MFCD00002043 | 1-chloro-2-(isocyanato)ethane | beta-chl

Storage

Store at 2-8°C,Protected from light,Argon charged

Shipped In

Wet ice

Overview

2-Chloroethyl isocyanate may be used in the synthesis of:

• 8-carbamoyl-3-(2-chloroethyl)imidazo[5,1-d]-l,2,3,5-tetrazin-4(3H)-one

• 1-(2-chloroethyl)-3-(2-hydroxyethyl) urea

• 3-substituted 1-(2-chloroethyl)-3-β-glycosylureas

• 1-(2-chloroethyl)-3-cyclohexyl-1-nitrosourea (CCNU)

• (2-chloroethyl)-4-acetoxybenzyl ester

Specifications

Synonyms

2-chloroethyl isocyanate, low hcl, 97% | 2-Chlorethylisokyanat | A4278 | beta-chloroethyl isocyanate | Z-1016 | chlorethylisocyanate | I0293 | Chloroethylisocyanate | Ethane, 1-chloro-2-isocyanato- | MFCD00002043 | 1-chloro-2-(isocyanato)ethane | beta-chl

Specifications & Purity

≥97%

Storage

Store at 2-8°C, Protected from light, Argon charged

Shipped In

Wet ice

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

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C(CCl)N=C=O
• IUPAC Name: 1-chloro-2-isocyanatoethane
• InChIKey: BCMYXYHEMGPZJN-UHFFFAOYSA-N
• INCHI: 1S/C3H4ClNO/c4-1-2-5-3-6/h1-2H2
• Isomeric SMILES: C(CCl)N=C=O
• WGK Germany: 3
• RTECS: NQ8450000
• UN Number: 1993
• Molecular Weight: 105.52
• Beilstein: 1071429
• Reaxy-Rn: 1071429
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1071429&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic nitrogen compounds
    • Class Organonitrogen compounds
      • Subclass Isocyanates

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Isocyanates
• Intermediate Tree Nodes: Not available
• Direct Parent: Isocyanates
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Isocyanate - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as isocyanates. These are organic compounds containing the isocyanic acid tautomer, HN=C=O, of cyanic acid, HOC#N or its hydrocarbyl derivatives RN=C=O.
• 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

Chemical and Physical Properties

• Sensitivity: Moisture & Light & heat sensitive.
• Refractive Index: 1.446-1.449
• Flash Point(°F): 132.8 °F
• Flash Point(°C): 56℃
• Boil Point(°C): 135°C
• Molecular Weight: 105.520 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 104.998 Da
• Monoisotopic Mass: 104.998 Da
• Topological Polar Surface Area: 29.400 Ų
• Heavy Atom Count: 6
• Formal Charge: 0
• Complexity: 67.200
• 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. Haiyang Liao, Wenzhao Zhong, Chen Li, Jieling Han, Xiao Sun, Xinhui Xia, Ting Li, Abolhassan Noori, Mir F. Mousavi, Xin Liu, Yongqi Zhang.  (2023)  An intrinsically self-healing and anti-freezing molecular chains induced polyacrylamide-based hydrogel electrolytes for zinc manganese dioxide batteries.  Journal of Energy Chemistry,      [PMID:] [10.1016/j.jechem.2023.10.017]

2. Lin Zhang, Jili Yuan, Qinqin Xu, Fazhi Zhang, Qi Sun, Haibo Xie.  (2023)  Noble-metal-free Co-N-C catalyst derived from cellulose-based poly(ionic liquid)s for highly efficient oxygen reduction reaction.  INTERNATIONAL JOURNAL OF BIOLOGICAL MACROMOLECULES,      [PMID:37257539] [10.1016/j.ijbiomac.2023.125110]

3. Haiyang Liao, Wenzhao Zhong, Jieling Han, Yeqi Xiao, Tieming Xiao, Xiao Sun, Guixin Cui, Jie Huang.  (2023)  Self-healable and freeze-resistant polyelectrolyte based on an EG anchor chain and dual dynamic reversible interaction as highly sensitive ionic skin.  Journal of Materials Chemistry C,  11  (14): (4753-4765).  [PMID:] [10.1039/D2TC05393D]

4. Wendong Xing, Zhongfei Ma, Chong Wang, Jia Gao, Chao Yu, Yongsheng Yan, Li Yan, Chunxiang Li, Yilin Wu.  (2022)  Hierarchically porous molecularly imprinted membranes with multiple transfer channels for micropollutants selective separation.  DESALINATION,      [PMID:] [10.1016/j.desal.2022.116226]

5. Chong Wang, Wendong Xing, Yilin Wu, Yunhui Li, Yongsheng Yan, Jianwei Zhu.  (2022)  In-situ synthesis of CNT/UiO-66-NH2-based molecularly imprinted nanocomposite membranes for selective recognition and separation of sulfamethoxazole: A synergistic promotion system.  Surfaces and Interfaces,      [PMID:] [10.1016/j.surfin.2022.101986]

6. Xiu Liu, Junli Pu, Jianming Li, Bolin Gong.  (2021)  Preparation and performance analysis of monodisperse glycidyl methacrylate modified restricted access media-imprinted materials.  JOURNAL OF SEPARATION SCIENCE,  45  (4): (976-983).  [PMID:34933417] [10.1002/jssc.202100746]

7. Hang Zhou, Jia Chen, Hui Li, Kaijun Quan, Yingshan Zhang, Hongdeng Qiu.  (2020)  Imidazolium ionic liquid-enhanced poly(quinine)-modified silica as a new multi-mode chromatographic stationary phase for separation of achiral and chiral compounds.  TALANTA,      [PMID:32070598] [10.1016/j.talanta.2020.120743]

8. Zhian Sun, Huachun Liu, Yanqiang Zhou, Shanwen Zhao, Jianmin Li, Xiaoxiao Wang, Bolin Gong.  (2019)  A restricted access molecularly imprinted polymer coating on metal–organic frameworks for solid-phase extraction of ofloxacin and enrofloxacin from bovine serum.  RSC Advances,  9  (48): (27953-27960).  [PMID:35530467] [10.1039/C9RA04143E]

9. Datong Wu, Jiapei Yang, Yonggang Peng, Yin Yu, Jie Zhang, Lili Guo, Yong Kong, Jinlong Jiang.  (2018)  Highly enantioselective recognition of various acids using polymerized chiral ionic liquid as electrode modifies.  SENSORS AND ACTUATORS B-CHEMICAL,      [PMID:] [10.1016/j.snb.2018.11.059]

10. Datong Wu, Yin Yu, Jie Zhang, Lili Guo, Yong Kong.  (2018)  Chiral Poly(ionic liquid) with Nonconjugated Backbone as a Fluorescent Enantioselective Sensor for Phenylalaninol and Tryptophan.  ACS Applied Materials & Interfaces,      [PMID:29911854] [10.1021/acsami.8b04869]

11. Hongyin Wang, Yu Liang, Yida Yu, Yihao Wang, Ni An, Dong Cai.  (2025)  Chemoselectivity Profiling in the Alkylation of 2-Chloroethylurea Derivatives with Secondary Amines.  LETTERS IN ORGANIC CHEMISTRY,  22  (8): (633-641).  [PMID:] [10.2174/0115701786357824250117052847]

12. Hongjin Kuang, Haiyang Liao, Zhanzhan Zhang, Shitao Huang, Binhui Mao, Weiyin Shan, Xiaofei Duan, Xiaolong Feng, Ting Li.  (2025)  Dynamic diels-alder reaction crosslinked metal-organic framework/poly (ionic liquid) composite solid electrolyte for lithium-metal batteries.  JOURNAL OF COLLOID AND INTERFACE SCIENCE,      [PMID:41391303] [10.1016/j.jcis.2025.139638]