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    CAS 40665-68-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 40665-68-7, Dimethyl (2-oxo-3-phenoxypropyl)phosphonate, Dimethyl(3-phenoxy-2-oxopropyl)phosphonate, 1-dimethoxyphosphoryl-3-phenoxypropan-2-one, Dimethyl (3-phenoxyacetonyl)phosphonate, Phosphonic acid, (2-oxo-3-phenoxypropyl)-, dimethyl ester
    Molecular Formula
    C11H15O5P
    Molecular Weight
    258.21  g/mol
    InChI Key
    NQTSTBMCCAVWOS-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-dimethoxyphosphoryl-3-phenoxypropan-2-one
    2.1.2 InChI
    InChI=1S/C11H15O5P/c1-14-17(13,15-2)9-10(12)8-16-11-6-4-3-5-7-11/h3-7H,8-9H2,1-2H3
    2.1.3 InChI Key
    NQTSTBMCCAVWOS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COP(=O)(CC(=O)COC1=CC=CC=C1)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 40665-68-7

    2. Dimethyl (2-oxo-3-phenoxypropyl)phosphonate

    3. Dimethyl(3-phenoxy-2-oxopropyl)phosphonate

    4. 1-dimethoxyphosphoryl-3-phenoxypropan-2-one

    5. Dimethyl (3-phenoxyacetonyl)phosphonate

    6. Phosphonic Acid, (2-oxo-3-phenoxypropyl)-, Dimethyl Ester

    7. Dimethyl (3-phenoxy-2-oxoproyl)phosphonate

    8. Saed

    9. Schembl244446

    10. (2-oxo-3-phenoxypropyl)phosphonic Acid Dimethyl Ester

    11. (2-oxo-3-phenoxy-propyl)-phosphonic Acid Dimethyl Ester

    12. Dtxsid30342248

    13. Act09694

    14. Amy22160

    15. Bcp15047

    16. Zinc2539327

    17. Mfcd00010225

    18. Dimethyl(3-phenoxyacetonyl)phosphonate

    19. Akos015891031

    20. Ac-24771

    21. As-65432

    22. Cs-0317869

    23. D4408

    24. Dimethyl 2-oxo-3-phenoxypropylphosphonate #

    25. Ft-0735838

    26. Dimethyl-(3-phenoxy-2-oxopropyl)-phosphonate

    27. (3-phenoxyacetonyl)phosphonic Acid Dimethyl Ester

    28. 665d687

    29. A873256

    30. Dimethyl (3-phenoxy-2-oxopropyl)phosphonate

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 258.21 g/mol
    Molecular Formula C11H15O5P
    XLogP30.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count7
    Exact Mass258.06571057 g/mol
    Monoisotopic Mass258.06571057 g/mol
    Topological Polar Surface Area61.8 Ų
    Heavy Atom Count17
    Formal Charge0
    Complexity278
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1