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    CAS 79669-49-1

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 79669-49-1, 2-methyl-5-bromobenzoic acid, 5-bromo-o-toluic acid, 5-bromo-2-methyl benzoic acid, Benzoic acid, 5-bromo-2-methyl-, Mfcd00267350
    Molecular Formula
    C8H7BrO2
    Molecular Weight
    215.04  g/mol
    InChI Key
    SEENCYZQHCUTSB-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-bromo-2-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7BrO2/c1-5-2-3-6(9)4-7(5)8(10)11/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    SEENCYZQHCUTSB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)Br)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 79669-49-1

    2. 2-methyl-5-bromobenzoic Acid

    3. 5-bromo-o-toluic Acid

    4. 5-bromo-2-methyl Benzoic Acid

    5. Benzoic Acid, 5-bromo-2-methyl-

    6. Mfcd00267350

    7. 5-bromo-2-methyl-benzoic Acid

    8. Nsc403996

    9. 5-bromo-2-methylbenzoicacid

    10. Schembl17332

    11. 3-bromo-6-methylbenzoic Acid

    12. Dtxsid50323433

    13. Act01118

    14. Bcp08460

    15. Zinc1596249

    16. 5-bromo-2-methylbenzoic Acid, 97%

    17. Akos005256248

    18. Ac-2361

    19. Cs-w019672

    20. Nsc-403996

    21. Ps-7950

    22. Sb40579

    23. Db-006974

    24. A9923

    25. Am20060419

    26. B3050

    27. Ft-0600390

    28. En300-85053

    29. Ae-562/43287083

    30. J-516975

    31. Z1695922806

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 215.04 g/mol
    Molecular Formula C8H7BrO2
    XLogP32.5
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass213.96294 g/mol
    Monoisotopic Mass213.96294 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity158
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1