1-Acetoxy-3-chloroacetone - ≥95%(GC) , CAS No.40235-68-5

CAS: 40235-68-5 Cat. No.: A135505 Summenformel: C₅H₇ClO₃ Molekulargewicht: 150.56 Beilstein Registry Number: 2(1)72 EG-Nummer: 672-749-7

GRADE & PURITY ≥95%(GC)

Synonyms

ACETIC ACID, CHLOROACETYLMETHYL ESTER | FT-0692106 | A873411 | SCHEMBL197897 | 1-02-00-00072 (Beilstein Handbook Reference) | 1-chloro-3-acetoxyacetone | Chlorohydroxyacetone acetate | LCMPIWIWBGHBOY-UHFFFAOYSA-N | AKOS006228400 | 3-chloro-2-oxopropylacet

Storage

Room temperature,Argon charged

Shipped In

Normal

Specifications

Synonyme

ACETIC ACID, CHLOROACETYLMETHYL ESTER | FT-0692106 | A873411 | SCHEMBL197897 | 1-02-00-00072 (Beilstein Handbook Reference) | 1-chloro-3-acetoxyacetone | Chlorohydroxyacetone acetate | LCMPIWIWBGHBOY-UHFFFAOYSA-N | AKOS006228400 | 3-chloro-2-oxopropylacet

Spezifikationen & Reinheit

≥95%(GC)

Storage

Room temperature,Argon charged

Verschickt in

Normal

Reinheit

≥95%(GC)

Namen und Kennungen

• Pubchem Sid: 488183304
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183304
• Kanonisches Lächeln: CC(=O)OCC(=O)CCl
• IUPAC Name: (3-chloro-2-oxopropyl) acetate
• InChIKey: LCMPIWIWBGHBOY-UHFFFAOYSA-N
• INCHI: 1S/C5H7ClO3/c1-4(7)9-3-5(8)2-6/h2-3H2,1H3
• Isomere SMILES: CC(=O)OCC(=O)CCl
• RTECS: AF8600000
• UN-Nummer: UN1760
• Verpackungsgruppe: II
• Molekulargewicht: 150.56
• Beilstein: 2(1)72
• Reaxy-Rn: 1759066
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1759066&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Klasse Organooxygen compounds
      • Subclass Carbonyl compounds
        • Ebene5 Alpha-acyloxy carbonyl compounds
          • Ebene6 Alpha-acyloxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Klasse: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Alpha-acyloxy carbonyl compounds
• Direct Parent: Alpha-acyloxy ketones
• Alternative Parents: Alpha-chloroketones Carboxylic acid esters Monocarboxylic acids and derivatives Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aliphatic acyclic compounds
• Substituents: Alpha-acyloxy ketone - Alpha-haloketone - Alpha-chloroketone - Ketone - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxide - Hydrocarbon derivative - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aliphatic acyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any 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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Empfindlichkeit: Sensitivity to humidity
• Brechungsindex: 1.45
• Flammpunkt (°C): 86 °C
• Molekulargewicht: 150.560 g/mol
• XLogP3: 0.500
• 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

Häufig gestellte Fragen

What is the purity of this product, and how is it determined?

This product is supplied at ≥95% purity, determined by gas chromatography (GC). 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 40235-68-5, the molecular formula is C5H7ClO3, and the molecular weight is 150.56 g/mol. InChIKey LCMPIWIWBGHBOY-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.