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    CAS 4072-67-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4072-67-7, 1,1'-([1,1'-biphenyl]-4,4'-diyl)bis(2-bromoethanone), 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone, 4,4'-bis(bromoacetyl)biphenyl, Ethanone, 1,1'-[1,1'-biphenyl]-4,4'-diylbis[2-bromo-, 1,1'-(1,1'-biphenyl)-4,4'-diylbis(2-bromoethan-1-one
    Molecular Formula
    C16H12Br2O2
    Molecular Weight
    396.07  g/mol
    InChI Key
    RTSLQVZQORGDQQ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone
    2.1.2 InChI
    InChI=1S/C16H12Br2O2/c17-9-15(19)13-5-1-11(2-6-13)12-3-7-14(8-4-12)16(20)10-18/h1-8H,9-10H2
    2.1.3 InChI Key
    RTSLQVZQORGDQQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C2=CC=C(C=C2)C(=O)CBr)C(=O)CBr
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4072-67-7

    2. 1,1'-([1,1'-biphenyl]-4,4'-diyl)bis(2-bromoethanone)

    3. 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone

    4. 4,4'-bis(bromoacetyl)biphenyl

    5. Ethanone, 1,1'-[1,1'-biphenyl]-4,4'-diylbis[2-bromo-

    6. 1,1'-(1,1'-biphenyl)-4,4'-diylbis(2-bromoethan-1-one

    7. Ethanone, 1,1'-(1,1'-biphenyl)-4,4'-diylbis(2-bromo-

    8. 2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone;1,1'-([1,1'-biphenyl]-4,4'-diyl)bis(2-bromoethanone);2-bromo-1-[4-[4-(2-bromoacetyl)phenyl]phenyl]ethanone

    9. Einecs 223-785-3

    10. Mfcd00017877

    11. Nsc619613

    12. 1,1'-([1,1'-biphenyl]-4,4'-diyl)bis(2-bromoethan-1-one)

    13. 4,4'-bis-bromoacetylbiphenyl

    14. Schembl689331

    15. Dtxsid0063286

    16. Amy8890

    17. Bcp11440

    18. Zinc1614316

    19. 4,4''-bis(2-bromoacetyl)biphenyl

    20. Akos015994936

    21. Nsc-619613

    22. S11035

    23. Ac-28960

    24. As-60505

    25. 4,4'-bis (2-bromoacetyl) Biphenyl

    26. A26175

    27. 072b677

    28. 1,1'-(1,1'-biphenyl)-4,4'-diylbis(2-bromoethan-1-one)

    29. 2-bromo-1-[4'-(2-bromoacetyl)-[1,1'-biphenyl]-4-yl]ethan-1-one

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 396.07 g/mol
    Molecular Formula C16H12Br2O2
    XLogP34.5
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count5
    Exact Mass395.91836 g/mol
    Monoisotopic Mass393.92040 g/mol
    Topological Polar Surface Area34.1 Ų
    Heavy Atom Count20
    Formal Charge0
    Complexity306
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1