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    CAS 43229-01-2

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 43229-01-2, 2-bromo-4'-benzyloxy-3'-nitroacetophenone, 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone, 1-(4-benzyloxy-3-nitrophenyl)-2-bromoethanone, Mfcd06797599, 1-(4-benzyloxy-3-nitro-phenyl)-2-bromo-ethanone
    Molecular Formula
    C15H12BrNO4
    Molecular Weight
    350.16  g/mol
    InChI Key
    PBAAKBQGBSUCTG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone
    2.1.2 InChI
    InChI=1S/C15H12BrNO4/c16-9-14(18)12-6-7-15(13(8-12)17(19)20)21-10-11-4-2-1-3-5-11/h1-8H,9-10H2
    2.1.3 InChI Key
    PBAAKBQGBSUCTG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)COC2=C(C=C(C=C2)C(=O)CBr)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 43229-01-2

    2. 2-bromo-4'-benzyloxy-3'-nitroacetophenone

    3. 2-bromo-1-(3-nitro-4-phenylmethoxyphenyl)ethanone

    4. 1-(4-benzyloxy-3-nitrophenyl)-2-bromoethanone

    5. Mfcd06797599

    6. 1-(4-benzyloxy-3-nitro-phenyl)-2-bromo-ethanone

    7. 2-bromo-4-benzyloxy-3-nitroacetophenone

    8. 4-benzyloxy-3-nitro-alpha-bromoacetophenone

    9. 2-bromo-1-[3-nitro-4-(phenylmethoxy)phenyl]-ethanone

    10. Schembl273831

    11. Amy7212

    12. Dtxsid90454831

    13. Act00898

    14. Bcp12417

    15. Zinc22011955

    16. Akos000282823

    17. Ab29701

    18. Cs-w020202

    19. Ac-22049

    20. Ds-16230

    21. Sy102440

    22. Db-051059

    23. Ft-0639841

    24. 4'-benzyloxy-3'-nitro-alpha-bromoacetophenone

    25. 229b012

    26. A826228

    27. 1-[4-(benzyloxy)-3-nitrophenyl]-2-bromoethan-1-one

    28. 2-bromo-4'-benzyloxy-3'-nitroacetophenone;1-(4-(benzyloxy)-3-nitrophenyl)-2-bromoethanone

    29. 2-bromo-4 Inverted Exclamation Mark -benzyloxy-3 Inverted Exclamation Mark -nitroacetophenone

    2.3 Create Date
    2006-10-26
    3 Chemical and Physical Properties
    Molecular Weight 350.16 g/mol
    Molecular Formula C15H12BrNO4
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count5
    Exact Mass348.99497 g/mol
    Monoisotopic Mass348.99497 g/mol
    Topological Polar Surface Area72.1 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity365
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1