Ethyl malonyl chloride - technical grade , CAS No.36239-09-5

CAS: 36239-09-5 Cat. No.: E476889 Formula: CH₃CH₂OCOCH₂COCl Molecular Weight: 150.56 Beilstein Registry Number: 636215 EC Number: 252-934-5

GRADE & PURITY Technical grade

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

Shipped In

Wet ice

Overview

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 methanofullerodendrimers3,5-disubstituted 1,2,4-oxadiazole derivatives, which are potential peptidomimetic building blocks3-pyrrolin-2-ones via amidation with propargylamines and subsequent base catalyzed 5-exo-digcyclizationVersatile acylating agent for propargyl alcohols, hydrazines, and amines.

Specifications

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

Specifications & Purity

technical grade

Storage

Store at 2-8°C

Shipped In

Wet ice

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

Grade

Technical grade

Names and Identifiers

• Canonical Smiles: 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
• Isomeric SMILES: CCOC(=O)CC(=O)Cl
• WGK Germany: 3
• UN Number: 3265
• Molecular Weight: 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
    • Class Organooxygen compounds
      • Subclass Carbonyl compounds

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Refractive Index: 1.429
• Flash Point(°F): 147.2 °F
• Flash Point(°C): 67°C(152°F)
• Boil Point(°C): 83°C/22mm
• Molecular Weight: 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

References

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]