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    CAS 7697-28-1

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 7697-28-1, 4-bromo-m-toluic acid, 3-methyl-4-bromobenzoic acid, 4-bromo-3-methyl-benzoic acid, 4-bromo-3-methylbenzoicacid, Benzoic acid, 4-bromo-3-methyl-
    Molecular Formula
    C8H7BrO2
    Molecular Weight
    215.04  g/mol
    InChI Key
    KWVXDZLVCISXIB-UHFFFAOYSA-N
    FDA UNII
    B77W8W6R4Q
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-3-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7BrO2/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    KWVXDZLVCISXIB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)C(=O)O)Br
    2.2 Other Identifiers
    2.2.1 UNII
    B77W8W6R4Q
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 7697-28-1

    2. 4-bromo-m-toluic Acid

    3. 3-methyl-4-bromobenzoic Acid

    4. 4-bromo-3-methyl-benzoic Acid

    5. 4-bromo-3-methylbenzoicacid

    6. Benzoic Acid, 4-bromo-3-methyl-

    7. Mfcd00039526

    8. B77w8w6r4q

    9. 4-bromo-3-methyl Benzoic Acid

    10. Einecs 231-713-7

    11. 4bromo-3-methylbenzoic Acid

    12. Unii-b77w8w6r4q

    13. 4-bromo-5-methylbenzoic Acid

    14. Schembl141936

    15. Dtxsid20227752

    16. Zinc403510

    17. Act08090

    18. Bcp24563

    19. Str06302

    20. 4-bromo-3-methylbenzoic Acid, 97%

    21. 4-bromo-3-methylbenzenecarboxylic Acid

    22. Akos000298678

    23. Ac-3917

    24. Cs-w002178

    25. Ps-7946

    26. Bp-10001

    27. Sy005296

    28. Db-005338

    29. Am20060120

    30. B3113

    31. Ft-0600920

    32. 697b281

    33. W-104331

    34. Q27451078

    35. Z1696832265

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 215.04 g/mol
    Molecular Formula C8H7BrO2
    XLogP33.1
    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