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    CAS-51-36-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 51-36-5, Benzoic acid, 3,5-dichloro-, 3,5-dichloro-benzoic acid, 7baa7r70gn, Chembl118280, Mfcd00002494
    Molecular Formula
    C7H4Cl2O2
    Molecular Weight
    191.01  g/mol
    InChI Key
    CXKCZFDUOYMOOP-UHFFFAOYSA-N
    FDA UNII
    7BAA7R70GN
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,5-dichlorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4Cl2O2/c8-5-1-4(7(10)11)2-6(9)3-5/h1-3H,(H,10,11)
    2.1.3 InChI Key
    CXKCZFDUOYMOOP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1Cl)Cl)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    7BAA7R70GN
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,5-dichlorosodium Benzoate

    2.3.2 Depositor-Supplied Synonyms

    1. 51-36-5

    2. Benzoic Acid, 3,5-dichloro-

    3. 3,5-dichloro-benzoic Acid

    4. 7baa7r70gn

    5. Chembl118280

    6. Mfcd00002494

    7. 3,5-dichlorobenzoicacid

    8. Einecs 200-092-4

    9. Unii-7baa7r70gn

    10. Brn 2044776

    11. Ai3-27555

    12. Ccris 8611

    13. 3 5-dichlorobenzoic Acid

    14. Dsstox_cid_4981

    15. 3,5-dichloro Benzoic Acid

    16. Dsstox_rid_77610

    17. Dsstox_gsid_24981

    18. Schembl23699

    19. 4-09-00-01008 (beilstein Handbook Reference)

    20. Dtxsid4024981

    21. 3,5-dichlorobenzoic Acid, 97%

    22. Chebi:166846

    23. Zinc152667

    24. Cs-d1400

    25. Str05308

    26. Dichlorobenzoic Acid, 3,5-

    27. Tox21_200155

    28. Bbl011969

    29. Bdbm50405309

    30. Stk802684

    31. Akos000119495

    32. Ab00229

    33. Ac-2500

    34. Ps-3241

    35. Cas-51-36-5

    36. Ncgc00091834-01

    37. Ncgc00091834-02

    38. Ncgc00091834-03

    39. Ncgc00257709-01

    40. Sy001678

    41. Db-022029

    42. Am20060093

    43. D0341

    44. Ft-0614558

    45. 51d365

    46. Ab01329951-02

    47. Ae-562/43099674

    48. W-105901

    49. Q27268014

    50. F0001-1332

    51. Z256708928

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 191.01 g/mol
    Molecular Formula C7H4Cl2O2
    XLogP32.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass189.9588348 g/mol
    Monoisotopic Mass189.9588348 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity151
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1