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    CAS 51336-95-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 51336-95-9, 2-chloro-1-(3,4-difluoro-phenyl)-ethanone, 2-chloro-3',4'-difluoroacetophenone, 2-chloro-1-(3,4-difluorophenyl)ethan-1-one, 2-chloro-3,4-difluoroacetophenone, A-chloro-3,4-difluoroacetophenone
    Molecular Formula
    C8H5ClF2O
    Molecular Weight
    190.57  g/mol
    InChI Key
    VMEDAWUIKFAFJQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chloro-1-(3,4-difluorophenyl)ethanone
    2.1.2 InChI
    InChI=1S/C8H5ClF2O/c9-4-8(12)5-1-2-6(10)7(11)3-5/h1-3H,4H2
    2.1.3 InChI Key
    VMEDAWUIKFAFJQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)CCl)F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 51336-95-9

    2. 2-chloro-1-(3,4-difluoro-phenyl)-ethanone

    3. 2-chloro-3',4'-difluoroacetophenone

    4. 2-chloro-1-(3,4-difluorophenyl)ethan-1-one

    5. 2-chloro-3,4-difluoroacetophenone

    6. A-chloro-3,4-difluoroacetophenone

    7. Mfcd03966888

    8. 2-chloro-1-(3,4-difluoro-phenyl)ethanone

    9. Ethanone, 2-chloro-1-(3,4-difluorophenyl)-

    10. 3,4-difluorophenacyl Chloride

    11. Ec 610-651-8

    12. Schembl247898

    13. Dtxsid40368434

    14. Act12890

    15. Bcp30757

    16. Cl8638

    17. Akos000115684

    18. Ac-3612

    19. Alpha-chloro-3',4'-difluoroacetophenone

    20. As-19970

    21. Sy018239

    22. 2-chloro-1-(3,4-difluorophenyl) Ethanone

    23. Db-006038

    24. A7575

    25. Am20040597

    26. Bb 0253894

    27. C3215

    28. Cs-0011365

    29. Ft-0650897

    30. En300-01950

    31. Z56891298

    32. 2-chloro-1-(3,4-difluorophenyl)ethanone;2-chloro-3',4'-difluoroacetophenone

    33. 2-chloro-3 Inverted Exclamation Mark ,4 Inverted Exclamation Mark -difluoroacetophenone

    34. 2-chloro-3',4'-difluoroacetophenone Pound>>2-chloro-1-(3,4-difluorophenyl)ethan-1-one

    2.3 Create Date
    2005-07-15
    3 Chemical and Physical Properties
    Molecular Weight 190.57 g/mol
    Molecular Formula C8H5ClF2O
    XLogP32.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area17.1
    Heavy Atom Count12
    Formal Charge0
    Complexity174
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1