Cymoxanil - analytical standard, ≥98.5% , CAS No.57966-95-7

CAS: 57966-95-7 Cat. No.: C110029 Molecular Weight: 198.18 EC Number: 261-043-0

GRADE & PURITY Analytical standard, ≥98.5%

Synonyms

(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxo-acetimidoyl cyanide | Cymoxanil, certified reference material, TraceCERT(R) | INT-3217-49 | DTXSID6032358 | alpha -pipecolin | Cymoxanil [ISO] | EINECS 261-043-0 | Acetamide, 2-cyano-N-((ethylamino)carbonyl)-2-

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

(1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxo-acetimidoyl cyanide | Cymoxanil, certified reference material, TraceCERT(R) | INT-3217-49 | DTXSID6032358 | alpha -pipecolin | Cymoxanil [ISO] | EINECS 261-043-0 | Acetamide, 2-cyano-N-((ethylamino)carbonyl)-2-

Specifications & Purity

analytical standard, ≥98.5%

Storage

Room temperature

Shipped In

Normal

Grade

Analytical standard

Purity

≥98.5%

Names and Identifiers

• Pubchem Sid: 504763727
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763727
• Canonical Smiles: CCNC(=O)NC(=O)C(=NOC)C#N
• IUPAC Name: (1E)-2-(ethylcarbamoylamino)-N-methoxy-2-oxoethanimidoyl cyanide
• InChIKey: XERJKGMBORTKEO-VZUCSPMQSA-N
• INCHI: 1S/C7H10N4O3/c1-3-9-7(13)10-6(12)5(4-8)11-14-2/h3H2,1-2H3,(H2,9,10,12,13)/b11-5+
• Isomeric SMILES: CCNC(=O)NC(=O)/C(=N/OC)/C#N
• Molecular Weight: 198.18
• Reaxy-Rn: 2214017
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2214017&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organic nitrogen compounds
• Class: Organonitrogen compounds
• Subclass: Oximes
• Intermediate Tree Nodes: Not available
• Direct Parent: Oxime ethers
• Alternative Parents: Propargyl-type 1,3-dipolar organic compounds Nitriles Carboximidic acids and derivatives Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Oxime ether - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Nitrile - Carbonitrile - Carboximidic acid derivative - Organic oxygen compound - Organopnictogen compound - Hydrocarbon derivative - Organooxygen compound - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as oxime ethers. These are compounds containing the oxime ether functional group, with the general structure R1(R2)C=NOR3 ( R3 not H).
• External Descriptors: Aliphatic nitrogen fungicides

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

Associated Targets(non-human)

Botrytis cinerea (4183 Activities)

Explore this target

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Nfe2l2 Nuclear factor erythroid 2-related factor 2 (214 Activities)

Discover Target: Nfe2l2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Flash Point(°C): 100°C
• Melt Point(°C): 160-161℃
• Molecular Weight: 198.180 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 198.075 Da
• Monoisotopic Mass: 198.075 Da
• Topological Polar Surface Area: 104.000 Ų
• Heavy Atom Count: 14
• Formal Charge: 0
• Complexity: 301.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1

References

1. Baoqiang Hao, Yang Guo, Xueling Bai, Renyuan Zhang, Xiaoqing Li, Jing Li.  (2023)  Direct conversion of cyano group to cyanogen chloride and dichloroacetonitrile in the UV/chlorine process.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2023.148353]

2. Yuhang Liu, Yi Zhang, Pran Gopal Karmaker, Yuting Tang, Lilei Zhang, Feng Huo, Ya Wang, Xiupei Yang.  (2022)  Dual-Color 2D Lead–Organic Framework with Two-Fold Interlocking Structures for the Detection of Nitrofuran Antibiotics and 2,6-Dichloro-4-nitroaniline.  ACS Applied Materials & Interfaces,      [PMID:36342338] [10.1021/acsami.2c15440]

3. Shuna Mi, Lijun Ji, Hang Yu, Yahui Guo, Yuliang Cheng, Fangwei Yang, Weirong Yao, Yunfei Xie.  (2020)  Zero-Background Surface-Enhanced Raman Scattering Detection of Cymoxanil Based on the Change of the Cyano Group after Ultraviolet Irradiation.  JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY,      [PMID:33356226] [10.1021/acs.jafc.0c06231]

4. Shuna Mi, Chang Xu, Qingrun Liu, Yuhang Du, Shaofeng Yuan, Hang Yu, Yahui Guo, Yuliang Cheng, Yunfei Xie, Weirong Yao.  (2024)  Raman silent region – based method for detection of pesticides with cyano group.  SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY,      [PMID:38669978] [10.1016/j.saa.2024.124326]