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    CAS 578-39-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 578-39-2, 4-hydroxy-o-toluic acid, 4,2-cresotic acid, Benzoic acid, 4-hydroxy-2-methyl-, 2-methyl-4-hydroxybenzoic acid, U4nmg5ah8r
    Molecular Formula
    C8H8O3
    Molecular Weight
    152.15  g/mol
    InChI Key
    BBMFSGOFUHEVNP-UHFFFAOYSA-N
    FDA UNII
    U4NMG5AH8R
    4-hydroxy-2-methylbenzoic acid is a natural product found in Dipsacus laciniatus with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-hydroxy-2-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H8O3/c1-5-4-6(9)2-3-7(5)8(10)11/h2-4,9H,1H3,(H,10,11)
    2.1.3 InChI Key
    BBMFSGOFUHEVNP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    U4NMG5AH8R
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 578-39-2

    2. 4-hydroxy-o-toluic Acid

    3. 4,2-cresotic Acid

    4. Benzoic Acid, 4-hydroxy-2-methyl-

    5. 2-methyl-4-hydroxybenzoic Acid

    6. U4nmg5ah8r

    7. Mfcd02182261

    8. Nsc-85496

    9. 4-hydroxy-2-methylbenzoicacid

    10. 2-methyl-4-hydroxybenzoicacid

    11. 4-hydroxy-2-methyl-benzoic Acid

    12. Nsc85496

    13. Einecs 209-422-1

    14. Nsc 85496

    15. Unii-u4nmg5ah8r

    16. Methyl P-hydroxybenzoic Acid

    17. Schembl39526

    18. Chembl4250257

    19. Para-hydroxy-methyl-benzoic Acid

    20. 4-hydroxy-2-methyl Benzoic Acid

    21. Dtxsid10206490

    22. Chebi:167791

    23. Bcp24571

    24. Zinc4266368

    25. (4-propoxy-3-methylphenyl)boronicacid

    26. Akos005256094

    27. 4-hydroxy-2-methylbenzoic Acid, 98%

    28. Ac-7750

    29. Cs-w016305

    30. Fs-3561

    31. Sy014356

    32. Am20060677

    33. Ft-0651272

    34. H1311

    35. J-515477

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 152.15 g/mol
    Molecular Formula C8H8O3
    XLogP31.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass152.047344113 g/mol
    Monoisotopic Mass152.047344113 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity155
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1