Acetoxyacetyl chloride - ≥97% , CAS No.13831-31-7

CAS: 13831-31-7 Cat. No.: A100732 Molecular Weight: 136.53 Beilstein Registry Number: 3240 EC Number: 237-542-4

GRADE & PURITY ≥97%

Synonyms

MFCD00011535 | acetoxyacetic acid chloride | acetyloxyacetyl chloride | SCHEMBL5288 | 2-Chloro-2-oxoethyl acetate | A807373 | Q27294994 | (2-chloro-2-oxo-ethyl)acetate | (acetyloxy)acetyl chloride | alpha-acetoxy acetyl chloride | EINECS 237-542-4 | aceti

Storage

Argon charged,Room temperature

Shipped In

Normal

Overview

application：

Acetoxyacetyl chloride was used in synthesis of stabilized axial and equatorial conformers of spiro-β-lactams and glycolylhydroxamic acids.

Specifications

Synonyms

MFCD00011535 | acetoxyacetic acid chloride | acetyloxyacetyl chloride | SCHEMBL5288 | 2-Chloro-2-oxoethyl acetate | A807373 | Q27294994 | (2-chloro-2-oxo-ethyl)acetate | (acetyloxy)acetyl chloride | alpha-acetoxy acetyl chloride | EINECS 237-542-4 | aceti

Specifications & Purity

≥97%

Storage

Argon charged, Room temperature

Shipped In

Normal

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 488183010
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183010
• Canonical Smiles: CC(=O)OCC(=O)Cl
• IUPAC Name: (2-chloro-2-oxoethyl) acetate
• InChIKey: HZDNNJABYXNPPV-UHFFFAOYSA-N
• INCHI: 1S/C4H5ClO3/c1-3(6)8-2-4(5)7/h2H2,1H3
• Isomeric SMILES: CC(=O)OCC(=O)Cl
• WGK Germany: 3
• UN Number: 3265
• Molecular Weight: 136.53
• Beilstein: 3240
• Reaxy-Rn: 906916
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=906916&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Carboxylic acid derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Carboxylic acid esters
• Alternative Parents: Monocarboxylic acids and derivatives Acyl chlorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: 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
• Description: This compound belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester 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 violently.
• Sensitivity: Moisture sensitive.
• Refractive Index: 1.4255-1.4275
• Flash Point(°F): 159.8 °F
• Flash Point(°C): 71℃
• Boil Point(°C): 55 °C/12 mmHg
• Molecular Weight: 136.530 g/mol
• XLogP3: 0.700
• 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