Ethyl Malonyl Chloride - ≥97% , CAS No.36239-09-5

CAS: 36239-09-5 Cat. No.: E122639 Peso molecular: 150.56 Beilstein Registry Number: 636215 Número EC: 252-934-5

GRADE & PURITY ≥97%

Synonyms

EINECS 252-934-5 | BBL100033 | Pyridinium, 4-(aminocarbonyl)-1-(((6R,7R)-2-carboxy-8-oxo-7-(((2R)-2-phenyl-2-sulfoacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, sodium salt (1:1) | STL511013 | IOTHALAMATE MEGLUMINE [ORANGE BOO

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Ethyl malonyl chloride is a versatile acylating agent for propargyl alcohols, hydrazines and amines.

Ethyl malonyl chloride was used in the synthesis of:

. liquid-crystalline methanofullerodendrimers;

. 3,5-disubstituted 1,2,4-oxadiazole derivatives, which are potential peptidomimetic building blocks;

. 3-pyrrolin-2-ones via amidation with propargylamines and subsequent base catalyzed 5-exo-dig cyclization

Specifications

Sinónimos

EINECS 252-934-5 | BBL100033 | Pyridinium, 4-(aminocarbonyl)-1-(((6R, 7R)-2-carboxy-8-oxo-7-(((2R)-2-phenyl-2-sulfoacetyl)amino)-5-thia-1-azabicyclo(4.2.0)oct-2-en-3-yl)methyl)-, inner salt, sodium salt (1:1) | STL511013 | IOTHALAMATE MEGLUMINE [ORANGE BOO

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C, Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

• Sonrisas canónicas: CCOC(=O)CC(=O)Cl
• IUPAC Name: ethyl 3-chloro-3-oxopropanoate
• InChIKey: KWFADUNOPOSMIJ-UHFFFAOYSA-N
• INCHI: 1S/C5H7ClO3/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3
• Isómeros SMILES: CCOC(=O)CC(=O)Cl
• WGK Alemania: 3
• Número ONU: 3265
• Peso molecular: 150.56
• Beilstein: 636215
• Reaxy-Rn: 636215
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=636215&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Not available
• Direct Parent: 1,3-dicarbonyl compounds
• Alternative Parents: Carboxylic acid esters Monocarboxylic acids and derivatives Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Acyl halide - Acyl chloride - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Aliphatic acyclic compound
• Descripción: This compound belongs to the class of organic compounds known as 1,3-dicarbonyl compounds. These are carbonyl compounds with the generic formula O=C(R)C(H)C(R')=O, where R and R' can be any group.
• 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: Miscible with water.
• Sensibilidad: Moisture Sensitive
• Índice de refracción: 1.429
• Punto de inflamación (°F): 147.2 °F
• Punto de inflamación (°C): 67°C(152°F)
• Punto de ebullición (°C): 83°C/22mm
• Peso molecular: 150.560 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 150.008 Da
• Monoisotopic Mass: 150.008 Da
• Topological Polar Surface Area: 43.400 Ų
• Heavy Atom Count: 9
• Formal Charge: 0
• Complexity: 121.000
• 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. Qi-Bo Li, Min Liao, Qing Liu, Tong Feng, Zhi-Yuan Xu, Chang-Hui Rui, Shang-Zhong Liu.  (2019)  Design, Synthesis, and Biological Activities of Novel 1,3,5-Trimethylpyrazole-Containing Malonamide Derivatives.  MOLECULES,  24  (3): (562).  [PMID:30717498] [10.3390/molecules24030562]