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    CAS 586-89-0

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    • Chemistry
    CAS 586-89-0
    Also known as: 586-89-0, Benzoic acid, 4-acetyl-, 4-acetyl-benzoic acid, P-acetylbenzoic acid, Mfcd00002561, 4'-acetophenonecarboxylic acid
    Molecular Formula
    C9H8O3
    Molecular Weight
    164.16  g/mol
    InChI Key
    QBHDSQZASIBAAI-UHFFFAOYSA-N
    1 2D Structure

    CAS 586-89-0

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-acetylbenzoic acid
    2.1.2 InChI
    InChI=1S/C9H8O3/c1-6(10)7-2-4-8(5-3-7)9(11)12/h2-5H,1H3,(H,11,12)
    2.1.3 InChI Key
    QBHDSQZASIBAAI-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(=O)C1=CC=C(C=C1)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 586-89-0

    2. Benzoic Acid, 4-acetyl-

    3. 4-acetyl-benzoic Acid

    4. P-acetylbenzoic Acid

    5. Mfcd00002561

    6. 4'-acetophenonecarboxylic Acid

    7. 4-acetylbenzoicacid

    8. 4-acetylbenzoci Acid

    9. 4-acetyl Benzoic Acid

    10. Acetophenone-4-carboxylic Acid

    11. Nsc16644

    12. 4-acetylbezoic Acid

    13. Einecs 209-588-5

    14. 4-carboxyacetophenone

    15. 4-(acetyl)benzoic Acid

    16. 4-acetylbenzoic Acid, 98%

    17. Schembl211540

    18. Chembl130010

    19. Acetophenone-4'-carboxylic Acid

    20. Dtxsid30207323

    21. Act00376

    22. Zinc1747138

    23. 4-acetophenonecarboxylic Acid

    24. Nsc 16644

    25. Nsc-16644

    26. Akos005207115

    27. Cs-w001939

    28. Gs-3274

    29. Ac-18314

    30. Sy012789

    31. Db-005323

    32. Am20061140

    33. Ft-0600907

    34. En300-31858

    35. A20110

    36. Ae-562/42531783

    37. W-105367

    38. F0001-1531

    39. Z1235963281

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 164.16 g/mol
    Molecular Formula C9H8O3
    XLogP31.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass164.047344113 g/mol
    Monoisotopic Mass164.047344113 g/mol
    Topological Polar Surface Area54.4 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity190
    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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