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    Chemistry

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    Also known as: 158401-00-4, 3',4',5'-trichloro-2,2,2-trifluoroacetophenone, 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethan-1-one, Mfcd25460357, Ethanone, 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)-, C8h2cl3f3o
    Molecular Formula
    C8H2Cl3F3O
    Molecular Weight
    277.4  g/mol
    InChI Key
    NVMZCQYOSPFJLE-UHFFFAOYSA-N
    CAS No 158401-00-4
    1 2D Structure

    CAS No 158401-00-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethanone
    2.1.2 InChI
    InChI=1S/C8H2Cl3F3O/c9-4-1-3(2-5(10)6(4)11)7(15)8(12,13)14/h1-2H
    2.1.3 InChI Key
    NVMZCQYOSPFJLE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C(=C1Cl)Cl)Cl)C(=O)C(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 158401-00-4

    2. 3',4',5'-trichloro-2,2,2-trifluoroacetophenone

    3. 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)ethan-1-one

    4. Mfcd25460357

    5. Ethanone, 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)-

    6. C8h2cl3f3o

    7. Schembl113432

    8. Dtxsid30728760

    9. Akos022171776

    10. Cs-w006459

    11. Ds-5371

    12. Sy113843

    13. Db-226748

    14. A883436

    15. 3',4',5'-trichloro-2,2,2,-trifluoroacetophenone

    16. 2,2,2-trifluoro-1-(3,4,5-trichlorophenyl)-ethanone

    17. 2,2,2-trifluoro-1-(3,4,5-trichloro-phenyl)-ethanone

    2.3 Create Date
    2012-08-19
    3 Chemical and Physical Properties
    Molecular Weight 277.4 g/mol
    Molecular Formula C8H2Cl3F3O
    XLogP34.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area17.1
    Heavy Atom Count15
    Formal Charge0
    Complexity244
    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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