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    CAS 6307-83-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6307-83-1, 5-bromo-3-nitrobenzoic acid, Benzoic acid, 3-bromo-5-nitro-, 3-bromo-5-nitrobenzoicacid, 3-bromo-5-nitro-benzoic acid, Mfcd00100098
    Molecular Formula
    C7H4BrNO4
    Molecular Weight
    246.01  g/mol
    InChI Key
    AXRKIZCFYZBBPX-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-bromo-5-nitrobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4BrNO4/c8-5-1-4(7(10)11)2-6(3-5)9(12)13/h1-3H,(H,10,11)
    2.1.3 InChI Key
    AXRKIZCFYZBBPX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1[N+](=O)[O-])Br)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 6307-83-1

    2. 5-bromo-3-nitrobenzoic Acid

    3. Benzoic Acid, 3-bromo-5-nitro-

    4. 3-bromo-5-nitrobenzoicacid

    5. 3-bromo-5-nitro-benzoic Acid

    6. Mfcd00100098

    7. Nsc44288

    8. Schembl91278

    9. 3-brom-5-nitro-benzoic Acid

    10. 3-bromo-5-carboxynitrobenzene

    11. 3-bromo-5-nitro Benzoic Acid

    12. Dtxsid00286226

    13. Act07921

    14. Albb-016126

    15. Zinc1676676

    16. Nsc-44288

    17. Stk366076

    18. Td1363

    19. Akos005442409

    20. Ab03379

    21. Ac-3918

    22. Cs-w002370

    23. Ps-5484

    24. Sy007508

    25. Db-000179

    26. Am20040909

    27. Ft-0615182

    28. A19966

    29. (5-fluoro-2-phenoxy-benzyl)-methyl-amine

    30. 307b831

    31. J-512048

    32. Z1741971535

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 246.01 g/mol
    Molecular Formula C7H4BrNO4
    XLogP32.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count1
    Exact Mass244.93237 g/mol
    Monoisotopic Mass244.93237 g/mol
    Topological Polar Surface Area83.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity227
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1