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    CAS-619-65-8

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 619-65-8, P-cyanobenzoic acid, Benzoic acid, 4-cyano-, P-carboxybenzonitrile, Benzoic acid, p-cyano-, 4-carboxybenzonitrile
    Molecular Formula
    C8H5NO2
    Molecular Weight
    147.13  g/mol
    InChI Key
    ADCUEPOHPCPMCE-UHFFFAOYSA-N
    FDA UNII
    50Z9A3423Z
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-cyanobenzoic acid
    2.1.2 InChI
    InChI=1S/C8H5NO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,(H,10,11)
    2.1.3 InChI Key
    ADCUEPOHPCPMCE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C#N)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    50Z9A3423Z
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-cyanobenzoate

    2. P-cyanobenzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 619-65-8

    2. P-cyanobenzoic Acid

    3. Benzoic Acid, 4-cyano-

    4. P-carboxybenzonitrile

    5. Benzoic Acid, P-cyano-

    6. 4-carboxybenzonitrile

    7. 4-cyano-benzoic Acid

    8. Terephthalic Acid Mononitrile

    9. Mfcd00002528

    10. 4-cyano Benzoic Acid

    11. Nsc-6306

    12. 50z9a3423z

    13. 4-cyanobenzoicacid

    14. Benzoicacid, 4-cyano-

    15. Unii-50z9a3423z

    16. Nsc 6306

    17. Einecs 210-606-9

    18. Para-cyanobenzoic Acid

    19. Terephthalic Mononitrile

    20. 4-cyanobenzoic Acid (3)

    21. 4-cyanobenzoic Acid, 99%

    22. Dsstox_cid_21659

    23. Dsstox_rid_79806

    24. Dsstox_gsid_41659

    25. Cyanobenzoic Acid, P-

    26. Schembl216706

    27. Cyanobenzoic Acid, 4-

    28. Chembl101772

    29. Dtxsid9041659

    30. Nsc6306

    31. Bdbm239164

    32. Zinc331775

    33. Bcp28910

    34. Str03453

    35. Tox21_302120

    36. Ck2166

    37. Stl164357

    38. Akos000119707

    39. Ac-2506

    40. Ps-4038

    41. Ncgc00255602-01

    42. Bp-11677

    43. Cas-619-65-8

    44. Db-054033

    45. Am20050235

    46. Ft-0618298

    47. 619c658

    48. Ac-907/25014365

    49. W-105067

    50. Q27260843

    51. F2191-0086

    52. P-cyanobenzoic Acid;benzoic Acid, 4-cyano-;p-carboxybenzonitrile

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 147.13 g/mol
    Molecular Formula C8H5NO2
    XLogP31.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass147.032028402 g/mol
    Monoisotopic Mass147.032028402 g/mol
    Topological Polar Surface Area61.1 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity195
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1