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    CAS 54094-19-8

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    CAS 54094-19-8
    Also known as: 54094-19-8, Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate, 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one, Dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate, [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonic acid dimethyl ester, Dimethyl 3-(3-(trifluoromethyl)phenoxy)-2-oxopropylphosphonate
    Molecular Formula
    C12H14F3O5P
    Molecular Weight
    326.20  g/mol
    InChI Key
    MBGWNNJXMYHKQO-UHFFFAOYSA-N
    1 2D Structure

    CAS 54094-19-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one
    2.1.2 InChI
    InChI=1S/C12H14F3O5P/c1-18-21(17,19-2)8-10(16)7-20-11-5-3-4-9(6-11)12(13,14)15/h3-6H,7-8H2,1-2H3
    2.1.3 InChI Key
    MBGWNNJXMYHKQO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COP(=O)(CC(=O)COC1=CC=CC(=C1)C(F)(F)F)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 54094-19-8

    2. Dimethyl [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonate

    3. 1-dimethoxyphosphoryl-3-[3-(trifluoromethyl)phenoxy]propan-2-one

    4. Dimethyl {2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl}phosphonate

    5. [2-oxo-3-[3-(trifluoromethyl)phenoxy]propyl]phosphonic Acid Dimethyl Ester

    6. Dimethyl 3-(3-(trifluoromethyl)phenoxy)-2-oxopropylphosphonate

    7. Dimethyl 3-[3-(trifluoromethyl)phenoxy]-2-oxopropylphosphonate

    8. Schembl187207

    9. Dtxsid40566796

    10. Amy19066

    11. M-cf3c6h4och2coch2po(ome)2

    12. Mfcd09054713

    13. Zinc16125569

    14. Akos015891033

    15. Ac-24764

    16. Cs-0169263

    17. D4397

    18. Y10356

    19. 094d198

    20. A829958

    21. J-510216

    22. 3-(m-trifluoromethylphenoxy)-2-oxopropylphosphonic Acid Dimethyl Ester

    2.3 Create Date
    2007-02-09
    3 Chemical and Physical Properties
    Molecular Weight 326.20 g/mol
    Molecular Formula C12H14F3O5P
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count8
    Rotatable Bond Count7
    Exact Mass326.05309503 g/mol
    Monoisotopic Mass326.05309503 g/mol
    Topological Polar Surface Area61.8 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity391
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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