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    PharmaCompass

    Chemistry

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    Also known as: 4-methylbenzene-1,3-diol, 496-73-1, 2,4-dihydroxytoluene, 1,3-benzenediol, 4-methyl-, Chembl3828450, Mfcd00016452
    Molecular Formula
    C7H8O2
    Molecular Weight
    124.14  g/mol
    InChI Key
    FNYDIAAMUCQQDE-UHFFFAOYSA-N
    CAS 496-73-1
    1 2D Structure

    CAS 496-73-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-methylbenzene-1,3-diol
    2.1.2 InChI
    InChI=1S/C7H8O2/c1-5-2-3-6(8)4-7(5)9/h2-4,8-9H,1H3
    2.1.3 InChI Key
    FNYDIAAMUCQQDE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 4-methylbenzene-1,3-diol

    2. 496-73-1

    3. 2,4-dihydroxytoluene

    4. 1,3-benzenediol, 4-methyl-

    5. Chembl3828450

    6. Mfcd00016452

    7. 2,4-dihydroxyphenylmethane

    8. 4-methyl-1,3-benzenediol

    9. Einecs 207-827-8

    10. 2,4-dihydroxy-toluene

    11. 4-methylresorcinol, 97%

    12. Schembl63180

    13. Ghl.pd_mitscher_leg0.301

    14. Dtxsid2060092

    15. Albb-023628

    16. Amy38375

    17. Zinc4530928

    18. Bdbm50187504

    19. Akos015890686

    20. Cs-w005468

    21. Gs-3775

    22. Sy110464

    23. Db-006876

    24. Ft-0632229

    25. M2248

    26. A827790

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 124.14 g/mol
    Molecular Formula C7H8O2
    XLogP31.6
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass124.052429494 g/mol
    Monoisotopic Mass124.052429494 g/mol
    Topological Polar Surface Area40.5 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity92.9
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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