Methyl 3-chloro-3-oxopropionate - ≥95% , CAS No.37517-81-0

CAS: 37517-81-0 Cat. No.: M489935 Molecular Weight: 136.53 Beilstein Registry Number: 1754078 EC Number: 253-540-6

GRADE & PURITY ≥95%

Synonyms

Methyl malonyl chloride|37517-81-0|methyl 3-chloro-3-oxopropanoate|Methyl 3-chloro-3-oxopropionate|Propanoic acid, 3-chloro-3-oxo-, methyl ester|Methyl chloroformylacetate|UAT3SX9MTD|MFCD00013657|Propanoic acid, 3-chloro-2-oxo-, methyl ester|EINECS 253-54

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Specifications

Synonyms

Methyl malonyl chloride | 37517-81-0 | methyl 3-chloro-3-oxopropanoate | Methyl 3-chloro-3-oxopropionate | Propanoic acid, 3-chloro-3-oxo-, methyl ester | Methyl chloroformylacetate | UAT3SX9MTD | MFCD00013657 | Propanoic acid, 3-chloro-2-oxo-, methyl ester | EINECS 253-54

Specifications & Purity

≥95%

Storage

Store at 2-8°C, Argon charged

Shipped In

Wet ice

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: COC(=O)CC(=O)Cl
• IUPAC Name: methyl 3-chloro-3-oxopropanoate
• InChIKey: UTBCRHAMJFMIIR-UHFFFAOYSA-N
• INCHI: 1S/C4H5ClO3/c1-8-4(7)2-3(5)6/h2H2,1H3
• Isomeric SMILES: COC(=O)CC(=O)Cl
• WGK Germany: 3
• UN Number: 3265
• Molecular Weight: 136.53
• Beilstein: 1754078
• Reaxy-Rn: 1754078
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1754078&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: Methyl esters Monocarboxylic acids and derivatives Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 1,3-dicarbonyl compound - Methyl ester - 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

• Solubility: Reacts with water.
• Sensitivity: heat sensitive;Moisture sensitive; light sensitive
• Refractive Index: 1.431-1.435
• Flash Point(°F): 176 °F
• Flash Point(°C): 80 °C
• Boil Point(°C): 57-59°C
• Molecular Weight: 136.530 g/mol
• XLogP3: 0.600
• 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