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    CAS 619-04-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 619-04-5, Benzoic acid, 3,4-dimethyl-, O-xylene-4-carboxylic acid, 3,4-dimethyl-benzoic acid, 1-carboxy-3,4-dimethylbenzene, Mfcd00002524
    Molecular Formula
    C9H10O2
    Molecular Weight
    150.17  g/mol
    InChI Key
    OPVAJFQBSDUNQA-UHFFFAOYSA-N
    FDA UNII
    Z2TCZ088AV
    3,4-dimethylbenzoic acid is a natural product found in Viburnum cylindricum with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-dimethylbenzoic acid
    2.1.2 InChI
    InChI=1S/C9H10O2/c1-6-3-4-8(9(10)11)5-7(6)2/h3-5H,1-2H3,(H,10,11)
    2.1.3 InChI Key
    OPVAJFQBSDUNQA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(=O)O)C
    2.2 Other Identifiers
    2.2.1 UNII
    Z2TCZ088AV
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,4-dimethylbenzoate

    2.3.2 Depositor-Supplied Synonyms

    1. 619-04-5

    2. Benzoic Acid, 3,4-dimethyl-

    3. O-xylene-4-carboxylic Acid

    4. 3,4-dimethyl-benzoic Acid

    5. 1-carboxy-3,4-dimethylbenzene

    6. Mfcd00002524

    7. Z2tcz088av

    8. 3,4-dimethylbenzoicacid

    9. Brn 0907267

    10. Einecs 210-576-7

    11. Unii-z2tcz088av

    12. 3,4-dimethyl Benzoic Acid

    13. 3, 4 Dimethyl Benzoic Acid

    14. 4-09-00-01803 (beilstein Handbook Reference)

    15. Schembl310259

    16. Dtxsid5060693

    17. Chebi:64818

    18. Opvajfqbsdunqa-uhfffaoysa-

    19. Zinc98166

    20. 3,4-dimethylbenzoic Acid, 98%

    21. Stl169575

    22. Akos000120463

    23. Ac-8956

    24. Am10821

    25. Cs-w018150

    26. Ds-1853

    27. Fs-2351

    28. Hy-w017434

    29. Ncgc00338539-01

    30. Sy001153

    31. D1439

    32. Ft-0614372

    33. Ab01331517-02

    34. Ae-562/40207816

    35. W-105082

    36. Q27133457

    37. F3098-0374

    38. Z235363085

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 150.17 g/mol
    Molecular Formula C9H10O2
    XLogP32.7
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass150.068079557 g/mol
    Monoisotopic Mass150.068079557 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity154
    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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