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    CAS 4198-90-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 4-hydroxy-3,5-dimethylbenzonitrile, 4198-90-7, 4-cyano-2,6-dimethylphenol, 2,6-dimethyl-4-cyanophenol, 4-hydroxy-3,5-dimethyl-benzonitrile, Benzonitrile, 3,5-dimethyl-4-hydroxy-
    Molecular Formula
    C9H9NO
    Molecular Weight
    147.17  g/mol
    InChI Key
    WFYGXOWFEIOHCZ-UHFFFAOYSA-N
    FDA UNII
    FP7F5WF7R4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-hydroxy-3,5-dimethylbenzonitrile
    2.1.2 InChI
    InChI=1S/C9H9NO/c1-6-3-8(5-10)4-7(2)9(6)11/h3-4,11H,1-2H3
    2.1.3 InChI Key
    WFYGXOWFEIOHCZ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC(=C1O)C)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    FP7F5WF7R4
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 4-hydroxy-3,5-dimethylbenzonitrile

    2. 4198-90-7

    3. 4-cyano-2,6-dimethylphenol

    4. 2,6-dimethyl-4-cyanophenol

    5. 4-hydroxy-3,5-dimethyl-benzonitrile

    6. Benzonitrile, 3,5-dimethyl-4-hydroxy-

    7. Fp7f5wf7r4

    8. Chembl4207620

    9. Benzonitrile, 4-hydroxy-3,5-dimethyl-

    10. Brn 2574734

    11. 3,5-dimethyl-4-hydroxy Benzonitrile

    12. Mfcd00221716

    13. Unii-fp7f5wf7r4

    14. Schembl197918

    15. Dtxsid00194791

    16. Zinc162656

    17. Act12497

    18. Albb-016105

    19. 3,5,-dimethyl-4-hydroxybenzonitrile

    20. 3,5-dimethyl-4-hydroxy-benzonitrile

    21. 4-hydroxy-3,5-dimethyl Benzonitrile

    22. Bdbm50458420

    23. 4-hydroxy 3, 5-dimethyl Benzonitrile

    24. Akos005256952

    25. Ac-8502

    26. Cs-w020066

    27. Ds-0804

    28. Pb30622

    29. Ps-4473

    30. Sb10009

    31. Ac-19781

    32. Bp-10033

    33. 3,5-dimethyl-4-hydroxybenzonitrile, 97%

    34. 4-hydroxy-3,5-dimethylbenzonitrile, 98%

    35. Db-028298

    36. Am20060814

    37. D2790

    38. Ft-0610687

    39. Ft-0614672

    40. Ft-0667461

    41. En300-91953

    42. 876h153

    43. J-515484

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 147.17 g/mol
    Molecular Formula C9H9NO
    XLogP31.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass147.068413911 g/mol
    Monoisotopic Mass147.068413911 g/mol
    Topological Polar Surface Area44 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity169
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1