Diethyl (2-Oxo-2-phenylethyl)phosphonate - ≥97% , CAS No.3453-00-7

CAS: 3453-00-7 Cat. No.: D155200 Fórmula: C₁₂H₁₇O₄P Peso molecular: 256.24 Beilstein Registry Number: 16(4)1118

GRADE & PURITY ≥97%

Synonyms

Diethyl (2-oxo-2-phenylethyl)phosphonate | MFCD00015342 | (2-Oxo-2-phenylethyl)phosphonic Acid Diethyl Ester | J-019640 | DTXSID60188075 | BP-12945 | NSC648426 | NSC-648426 | Diethyl (2-oxo-2-phenylethyl)phosphonate, 97% | Diethyl Benzoylmethylphosphonate

Storage

Store at 2-8°C,Argon charged

Shipped In

Wet ice

Descripción general

Application

Reactant involved in:

Asymmetric Michael addition of β-oxo phosphonates to nitro olefins

Gem-chlorofluorination of keto phosphonates with subsequent functionalization of the products

Cyclocondensation reactions to produce arylphosphonates

Diazo transfer reactions for synthesis of diazo-phosphonyl compounds

Horner-Wadsworth-Emmons reactions

Inverse-electron-demand Diels-Alder reactions

Specifications

Sinónimos

Diethyl (2-oxo-2-phenylethyl)phosphonate | MFCD00015342 | (2-Oxo-2-phenylethyl)phosphonic Acid Diethyl Ester | J-019640 | DTXSID60188075 | BP-12945 | NSC648426 | NSC-648426 | Diethyl (2-oxo-2-phenylethyl)phosphonate, 97% | Diethyl Benzoylmethylphosphonate

Especificaciones y pureza

≥97%

Condiciones de almacenamiento de almacenamiento

Store at 2-8°C,Argon charged

Enviado en

Wet ice

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥97%

Nombres e identificadores

Pubchem Sid

488189656

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488189656

Sonrisas canónicas

CCOP(=O)(CC(=O)C1=CC=CC=C1)OCC

IUPAC Name

2-diethoxyphosphoryl-1-phenylethanone

InChIKey

HPEVTTNSIPGLEL-UHFFFAOYSA-N

INCHI

1S/C12H17O4P/c1-3-15-17(14,16-4-2)10-12(13)11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3

Isómeros SMILES

CCOP(=O)(CC(=O)C1=CC=CC=C1)OCC

WGK Alemania

3

Peso molecular

256.24

Beilstein

16(4)1118

Reaxy-Rn

2942070

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=2942070&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic oxygen compounds
    • Clase Organooxygen compounds
      • Subclass Carbonyl compounds
        • Level5 Ketones
          • Level6 Aryl ketones
            • Level7 Phenylketones
              • Level8 Alkyl-phenylketones

• Kingdom: Organic compounds
• Superclass: Organic oxygen compounds
• Clase: Organooxygen compounds
• Subclass: Carbonyl compounds
• Intermediate Tree Nodes: Ketones - Aryl ketones - Phenylketones
• Direct Parent: Alkyl-phenylketones
• Alternative Parents: Benzoyl derivatives Aryl alkyl ketones Dialkyl alkylphosphonates Phosphonic acid esters Organopnictogen compounds Organophosphorus compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homomonocyclic compounds
• Substituents: Alkyl-phenylketone - Aryl alkyl ketone - Benzoyl - Dialkyl alkylphosphonate - Phosphonic acid diester - Benzenoid - Phosphonic acid ester - Monocyclic benzene moiety - Organophosphonic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organophosphorus compound - Aromatic homomonocyclic compound
• Descripción: This compound belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl 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

Propiedades químicas y físicas

• Sensibilidad: Air Sensitive
• Índice de refracción: 1.51
• Punto de inflamación (°F): >235.4 °F
• Punto de inflamación (°C): >113 °C
• Punto de ebullición (°C): 193°C/11mmHg(lit.)
• Peso molecular: 256.230 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 7
• Exact Mass: 256.086 Da
• Monoisotopic Mass: 256.086 Da
• Topological Polar Surface Area: 52.600 Ų
• Heavy Atom Count: 17
• Formal Charge: 0
• Complexity: 274.000
• 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

Preguntas frecuentes

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 2–8 °C under argon. It is supplied under an argon blanket; reseal under inert gas after each use.

How is this product shipped?

This product ships chilled on wet ice. Unpack on arrival and transfer it to the storage condition stated above.

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

The CAS Number is 3453-00-7, the molecular formula is C12H17O4P, and the molecular weight is 256.24 g/mol. InChIKey HPEVTTNSIPGLEL-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.