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    CAS 5106-98-9

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 5106-98-9, 4-chloro-2-hydroxybenzoic acid, 4-chloro salicylic acid, Benzoic acid, 4-chloro-2-hydroxy-, 2-hydroxy-4-chlorobenzoic acid, Salicylic acid, 4-chloro-
    Molecular Formula
    C7H5ClO3
    Molecular Weight
    172.56  g/mol
    InChI Key
    LWXFCZXRFBUOOR-UHFFFAOYSA-N
    FDA UNII
    7I5GI51211
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-2-hydroxybenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5ClO3/c8-4-1-2-5(7(10)11)6(9)3-4/h1-3,9H,(H,10,11)
    2.1.3 InChI Key
    LWXFCZXRFBUOOR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1Cl)O)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    7I5GI51211
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-chlorosalicylate

    2.3.2 Depositor-Supplied Synonyms

    1. 5106-98-9

    2. 4-chloro-2-hydroxybenzoic Acid

    3. 4-chloro Salicylic Acid

    4. Benzoic Acid, 4-chloro-2-hydroxy-

    5. 2-hydroxy-4-chlorobenzoic Acid

    6. Salicylic Acid, 4-chloro-

    7. 4-chloro-2-hydroxy Benzoic Acid

    8. 4-chloro-2-hydroxy-benzoic Acid

    9. Mfcd00002449

    10. Chembl2228307

    11. Nsc-15816

    12. 7i5gi51211

    13. 4-chlorosalicylicacid

    14. Unii-7i5gi51211

    15. Einecs 225-829-7

    16. Nsc 15816

    17. 4-chloro-salicylic Acid

    18. Ai3-34238

    19. P-chlorosalicylic Acid

    20. Schembl132175

    21. 4-chlorosalicylic Acid, 93%

    22. 4-chloro-2-hydroxobenzoic Acid

    23. Dtxsid00199064

    24. Zinc406915

    25. Act12172

    26. Nsc15816

    27. Str03450

    28. Bdbm50486235

    29. Cl8111

    30. S3691

    31. Akos000120613

    32. Ac-8709

    33. Ccg-266376

    34. Cs-w017583

    35. Fs-1525

    36. Hy-w016867

    37. Sy013510

    38. Am20060221

    39. C1282

    40. Ft-0618264

    41. A20210

    42. W-105919

    43. Q27268333

    44. 4-chloro-2-hydroxybenzoic Acid, 4-chloro Salicylic Acid

    45. 4-chloro-2-hydroxybenzoic Acid;carnitine Tararate;4-chlorosalicylic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 172.56 g/mol
    Molecular Formula C7H5ClO3
    XLogP33.1
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass171.9927217 g/mol
    Monoisotopic Mass171.9927217 g/mol
    Topological Polar Surface Area57.5 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity160
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1