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

CAS: 3453-00-7 Cat. No.: D155200 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