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

CAS: 40235-68-5 Cat. No.: A135505 Peso molecular: 150.56 Beilstein Registry Number: 2(1)72 Número EC: 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

Sinónimos

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

Especificaciones y pureza

≥95%(GC)

Condiciones de almacenamiento de almacenamiento

Room temperature, Argon charged

Enviado en

Normal

Pureza

≥95%(GC)

Nombres e identificadores

• Pubchem Sid: 488183304
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488183304
• Sonrisas canónicas: 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
• Isómeros SMILES: CC(=O)OCC(=O)CCl
• RTECS: AF8600000
• Número ONU: UN1760
• Grupo de embalaje: II
• Peso molecular: 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
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Alpha-acyloxy carbonyl compounds
          • Level6 Alpha-acyloxy ketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: 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
• Descripción: 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

Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: Sensitivity to humidity
• Índice de refracción: 1.45
• Punto de inflamación (°C): 86 °C
• Peso molecular: 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