2-Chloroacetoacetic Acid Methyl Ester - ≥95%(GC) , CAS No.4755-81-1

CAS: 4755-81-1 Cat. No.: M135839 Molecular Weight: 150.56 Beilstein Registry Number: 3(4)1549 EC Number: 225-286-6

GRADE & PURITY ≥95%(GC)

Synonyms

FT-0635430 | EINECS 225-286-6 | Tetrabromophthalic Anhydride (purified by sublimation) | METHYL 2-CHLORO-3-OXOBUTYRATE | 2-chloroacetoacetate methyl ester | methyl-2-chloroacetoacetate | GYQRIAVRKLRQKP-UHFFFAOYSA- | SY051760 | Methyl-alpha-Chloroacetoacet

Storage

Room temperature

Shipped In

Normal

Overview

It was used in one-pot synthesis of 2-arylimidazole-4-carboxylic acids. It was also used in synthesis of 3,5-disubstituted 1,2,4-triazoles.

Specifications

Synonyms

FT-0635430 | EINECS 225-286-6 | Tetrabromophthalic Anhydride (purified by sublimation) | METHYL 2-CHLORO-3-OXOBUTYRATE | 2-chloroacetoacetate methyl ester | methyl-2-chloroacetoacetate | GYQRIAVRKLRQKP-UHFFFAOYSA- | SY051760 | Methyl-alpha-Chloroacetoacet

Specifications & Purity

≥95%(GC)

Storage

Room temperature

Shipped In

Normal

Purity

≥95%(GC)

Names and Identifiers

• Pubchem Sid: 504756613
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504756613
• Canonical Smiles: CC(=O)C(C(=O)OC)Cl
• IUPAC Name: methyl 2-chloro-3-oxobutanoate
• InChIKey: GYQRIAVRKLRQKP-UHFFFAOYSA-N
• INCHI: 1S/C5H7ClO3/c1-3(7)4(6)5(8)9-2/h4H,1-2H3
• Isomeric SMILES: CC(=O)C(C(=O)OC)Cl
• WGK Germany: 3
• UN Number: 1760
• Molecular Weight: 150.56
• Beilstein: 3(4)1549
• Reaxy-Rn: 1757494
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1757494&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Keto acids and derivatives
      • Subclass Beta-keto acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Keto acids and derivatives
• Subclass: Beta-keto acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Beta-keto acids and derivatives
• Alternative Parents: Fatty acid esters 1,3-dicarbonyl compounds Methyl esters Alpha-halocarboxylic acid derivatives Alpha-chloroketones Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Beta-keto acid - Fatty acid ester - 1,3-dicarbonyl compound - Fatty acyl - Alpha-halocarboxylic acid derivative - Alpha-halocarboxylic acid or derivatives - Alpha-haloketone - Alpha-chloroketone - Methyl ester - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organochloride - Organohalogen compound - Carbonyl group - Alkyl halide - Organooxygen compound - Organic oxygen compound - Alkyl chloride - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound
• Description: This compound belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 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

Chemical and Physical Properties

• Solubility: Solubility in water: 50 g/L (20°C) Solubility in other solvents: soluble in organic solvents
• Refractive Index: 1.45
• Flash Point(°F): 161.6 °F
• Flash Point(°C): 71°C(lit.)
• Boil Point(°C): 86 °C/21 mmHg
• Molecular Weight: 150.560 g/mol
• XLogP3: 0.700
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• 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: 132.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1