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

CAS: 13831-31-7 Cat. No.: A100732 分子式: C₄H₅ClO₃ 分子量: 136.53 Beilstein Registry Number: 3240 EC番号: 237-542-4

グレード＆純度 ≥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

Room temperature,Argon charged

Shipped In

Normal

概要

application：

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

仕様

同義語

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

仕様と純度

≥97%

保管条件

Room temperature,Argon charged

入荷

Normal

純度

≥97%

名前と識別子

パブケム・シド

488183010

パブケム・シド・ウル

https://pubchem.ncbi.nlm.nih.gov/substance/488183010

カノニカル・スマイル

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

異性体SMILES

CC(=O)OCC(=O)Cl

WGKドイツ

3

UN番号

3265

分子量

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
    • 分類 Carboxylic acids and derivatives
      • Subclass Carboxylic acid derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• 分類: 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
• 説明: 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

化学的性質と物理的性質

• 溶解度: Reacts with water violently.
• 感度: Moisture sensitive.
• 屈折率: 1.4255-1.4275
• 引火点（°F）: 159.8 °F
• 引火点（°C）: 71℃
• 沸点（°C）: 55 °C/12 mmHg
• 分子量: 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

よくある質問

What is the purity of this product?

This product is supplied at ≥97% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at room temperature under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships under standard ambient conditions. No temperature-controlled packaging is required.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 13831-31-7, the molecular formula is C4H5ClO3, and the molecular weight is 136.53 g/mol. InChIKey HZDNNJABYXNPPV-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.