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    CAS 98475-07-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 98475-07-1, Methyl 2-bromomethyl-3-nitrobenzoate, 2-(bromomethyl)-3-nitrobenzoic acid methyl ester, Methyl 2-bromomethyl-3-nitro-benzoate, 2-bromomethyl-3-nitrobenzoic acid methyl ester, Methyl 2-(bromomethyl)-3-nitrobenzenecarboxylate
    Molecular Formula
    C9H8BrNO4
    Molecular Weight
    274.07  g/mol
    InChI Key
    FCGIVHSBEKGQMZ-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 2-(bromomethyl)-3-nitrobenzoate
    2.1.2 InChI
    InChI=1S/C9H8BrNO4/c1-15-9(12)6-3-2-4-8(11(13)14)7(6)5-10/h2-4H,5H2,1H3
    2.1.3 InChI Key
    FCGIVHSBEKGQMZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC(=O)C1=C(C(=CC=C1)[N+](=O)[O-])CBr
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 98475-07-1

    2. Methyl 2-bromomethyl-3-nitrobenzoate

    3. 2-(bromomethyl)-3-nitrobenzoic Acid Methyl Ester

    4. Methyl 2-bromomethyl-3-nitro-benzoate

    5. 2-bromomethyl-3-nitrobenzoic Acid Methyl Ester

    6. Methyl 2-(bromomethyl)-3-nitrobenzenecarboxylate

    7. Benzoic Acid, 2-(bromomethyl)-3-nitro-, Methyl Ester

    8. Mfcd04114315

    9. 2-bromomethyl-3-nitro Benzoic Acid Methyl Ester

    10. 2-bromomethyl-3-nitro-benzoic Acid Methyl Ester

    11. Methyl2-bromomethyl-3-nitrobenzoate

    12. 2-bromomethyl-3-nitrobenzoicacid Methyl Ester

    13. Schembl332011

    14. Ambz0154

    15. Dtxsid90363373

    16. Act00740

    17. Albb-015318

    18. Bcp08616

    19. Cs-m1822

    20. Zinc1402301

    21. Ab9646

    22. Methyl-2-bromomethyl-3-nitrobenzoate

    23. Akos005069296

    24. Methyl-2-bromomethyl-3-nitro-benzoate

    25. Methyl2-(bromomethyl)-3-nitrobenzoate

    26. Ab18052

    27. Ac-5512

    28. Methyl 3-nitro-2-(bromomethyl)benzoate

    29. Sy078642

    30. Db-000292

    31. Am20090679

    32. Ft-0658194

    33. M2422

    34. 2-bromomethyl-3-nitro-benzoicacid Methyl Ester

    35. 2-(bromomethyl)-3-nitrobenzoic Acid, Methyl Ester

    36. 2-(bromomethyl)-3-nitrobenzoic Acid,methyl Ester

    37. 475m071

    38. Sr-01000307055

    39. 10w-0872

    40. J-521863

    41. Sr-01000307055-1

    2.3 Create Date
    2005-07-11
    3 Chemical and Physical Properties
    Molecular Weight 274.07 g/mol
    Molecular Formula C9H8BrNO4
    XLogP32.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass272.96367 g/mol
    Monoisotopic Mass272.96367 g/mol
    Topological Polar Surface Area72.1 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity253
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1