Ethyl chlorooxoacetate - ≥98% , CAS No.4755-77-5

CAS: 4755-77-5 Cat. No.: E109372 Peso molecular: 136.53 Beilstein Registry Number: 506725 Número EC: 225-285-0

GRADE & PURITY ≥98%

Synonyms

J-521273 | 3-(2,2-DIBROMOVINYL)-2,2-DIMETHYL-(1-CYCLOPROPANE)CARBOXYLICACID(CISISOMER)POR | 2-chloro-2-oxoacetic acid ethyl ester | Chloroglyoxylic Acid Ethyl Ester | ethyl chloro(oxo)acetate | ethyl chloro-(oxo)acetate | Ethyl chlorooxoacetate, 98% | eth

Storage

Argon charged,Room temperature

Shipped In

Normal

Descripción general

Ethyl chlorooxyacetate can be used to synthesize:
α-Ketoesters.
Functionalized 3-pyrrolidine-2-ones.
Substituted arylglyoxylic acids (via Friedel-Crafts acylation).
Substituted 9,10-phenanthrenequinones.
Quinoxalinone derivatives.

Specifications

Sinónimos

J-521273 | 3-(2, 2-DIBROMOVINYL)-2, 2-DIMETHYL-(1-CYCLOPROPANE)CARBOXYLICACID(CISISOMER)POR | 2-chloro-2-oxoacetic acid ethyl ester | Chloroglyoxylic Acid Ethyl Ester | ethyl chloro(oxo)acetate | ethyl chloro-(oxo)acetate | Ethyl chlorooxoacetate, 98% | eth

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Argon charged, Room temperature

Enviado en

Normal

Pureza

≥98%

Nombres e identificadores

• Pubchem Sid: 504753008
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504753008
• Sonrisas canónicas: CCOC(=O)C(=O)Cl
• IUPAC Name: ethyl 2-chloro-2-oxoacetate
• InChIKey: OWZFULPEVHKEKS-UHFFFAOYSA-N
• INCHI: 1S/C4H5ClO3/c1-2-8-4(7)3(5)6/h2H2,1H3
• Isómeros SMILES: CCOC(=O)C(=O)Cl
• WGK Alemania: 3
• Número ONU: 2920
• Grupo de embalaje: II
• Peso molecular: 136.53
• Beilstein: 506725
• Reaxy-Rn: 506725
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=506725&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Clase Carboxylic acids and derivatives
      • Subclass Alpha-halocarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Clase: Carboxylic acids and derivatives
• Subclass: Alpha-halocarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Alpha-halocarboxylic acid derivatives
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-halocarboxylic acid derivative - Carboxylic acid ester - Monocarboxylic acid or derivatives - Acyl halide - Acyl chloride - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organochloride - Organohalogen compound - Carbonyl group - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alpha-halocarboxylic acid derivatives. These are carboxylic acid derivatives containing a halogen atom bonded to the alpha carbon atom.
• 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

Propiedades químicas y físicas

• Solubilidad: Slightly miscible with water.
• Sensibilidad: Moisture Sensitive
• Índice de refracción: 1.416
• Punto de inflamación (°F): 105.8 °F
• Punto de inflamación (°C): 41℃
• Punto de ebullición (°C): 135°C
• Peso molecular: 136.530 g/mol
• XLogP3: 1.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 135.993 Da
• Monoisotopic Mass: 135.993 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 110.000
• 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

Referencias

1. Shuhua Cao, Anlin Wang, Kaoxue Li, Zhiteng Lin, Hongwei Yang, Xiaolei Zhang, Jianmei Qiu, Xishi Tai.  (2023)  A novel tetranuclear Cu(II) complex for DNA-binding and in vitro anticancer activity.  RSC Advances,  13  (38): (26324-26329).  [PMID:37671352] [10.1039/D3RA03624C]

2. Miaomiao Chi, Kunming Qin, Lei Cao, Min Zhang, Yingying Su, Xun Gao.  (2022)  Surface Functionalized Magnetic Nanoparticles as a Selective Sorbent for Affinity Fishing of PPAR-γ Ligands from Choerospondias axillaris.  MOLECULES,  27  (10): (3127).  [PMID:35630609] [10.3390/molecules27103127]

3. Shuhua Cao, Fahui Li, Qian Xu, Meng Yao, Shun Wang, Yunjun Zhou, Xiaotong Cui, Ruolin Man, Kaoxue Li, Xishi Tai.  (2021)  Synthesis, crystal structure of a novel tetranuclear Cu (Ⅱ) complex and its application in GSH-triggered generation of reactive oxygen species for chemodynamic therapy.  Journal of Saudi Chemical Society,      [PMID:] [10.1016/j.jscs.2021.101372]

4. Haonan Zhang, Bin Yu, Yun Fang, Zhengang Xie, Qiuyu Xiong, Donglai Zhang, Jingli Cheng, Qunzhen Guo, Yehua Su, Jinhao Zhao.  (2024)  Long-lasting, UV shielding, and cellulose-based avermectin nano/micro spheres with dual smart stimuli-microenvironment responsiveness for Plutella xylostella control.  CARBOHYDRATE POLYMERS,      [PMID:39227095] [10.1016/j.carbpol.2024.122553]

5. Shuhua Cao, Xuezhao Li, Yong Gao, Fahui Li, Kaoxue Li, Xuanxuan Cao, Yiwen Dai, Lirong Mao, Shanshan Wang, Xishi Tai.  (2020)  A simultaneously GSH-depleted bimetallic Cu(II) complex for enhanced chemodynamic cancer therapy.  DALTON TRANSACTIONS,  49  (34): (11851-11858).  [PMID:32700693] [10.1039/D0DT01742F]