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    CAS 79669-50-4

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 79669-50-4, Methyl 5-bromo-2-methyl-benzoate, Methyl5-bromo-2-methylbenzoate, 5-bromo-2-methylbenzoic acid methyl ester, 5-bromo-2-methyl-benzoic acid methyl ester, Benzoic acid, 5-bromo-2-methyl-, methyl ester
    Molecular Formula
    C9H9BrO2
    Molecular Weight
    229.07  g/mol
    InChI Key
    FDCYLMYCHALQJR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    methyl 5-bromo-2-methylbenzoate
    2.1.2 InChI
    InChI=1S/C9H9BrO2/c1-6-3-4-7(10)5-8(6)9(11)12-2/h3-5H,1-2H3
    2.1.3 InChI Key
    FDCYLMYCHALQJR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)Br)C(=O)OC
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 79669-50-4

    2. Methyl 5-bromo-2-methyl-benzoate

    3. Methyl5-bromo-2-methylbenzoate

    4. 5-bromo-2-methylbenzoic Acid Methyl Ester

    5. 5-bromo-2-methyl-benzoic Acid Methyl Ester

    6. Benzoic Acid, 5-bromo-2-methyl-, Methyl Ester

    7. Mfcd09839555

    8. Nsc243705

    9. Methyl 4-bromo-toluate

    10. Schembl155514

    11. Methyl 3-bromo-6-methylbenzoate

    12. Dtxsid20311504

    13. Act00274

    14. Bcp04196

    15. Zinc1764702

    16. 5-bromo-o-toluic Acid Methyl Ester

    17. Methyl 5-bromanyl-2-methyl-benzoate

    18. Bbl103922

    19. Stl557732

    20. Akos014646447

    21. Ab53585

    22. Ac-7746

    23. Cs-w007619

    24. Nsc 243705

    25. Nsc-243705

    26. Sy021478

    27. Ts-03250

    28. 5-bromo-2-methyl Benzoic Acid Methyl Ester

    29. Db-031912

    30. A9924

    31. Am20050409

    32. Ft-0652392

    33. M2542

    34. 669m504

    35. A839734

    36. J-522453

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 229.07 g/mol
    Molecular Formula C9H9BrO2
    XLogP33.4
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass227.97859 g/mol
    Monoisotopic Mass227.97859 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity170
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1