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    CAS-51-44-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 51-44-5, Benzoic acid, 3,4-dichloro-, 3,4-dichloro-benzoic acid, Chebi:49401, Ys4zr9bxwx, Mfcd00002492
    Molecular Formula
    C7H4Cl2O2
    Molecular Weight
    191.01  g/mol
    InChI Key
    VPHHJAOJUJHJKD-UHFFFAOYSA-N
    FDA UNII
    YS4ZR9BXWX
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,4-dichlorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4Cl2O2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
    2.1.3 InChI Key
    VPHHJAOJUJHJKD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)O)Cl)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    YS4ZR9BXWX
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3,4-dichlorobenzoic Acid, Potassium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 51-44-5

    2. Benzoic Acid, 3,4-dichloro-

    3. 3,4-dichloro-benzoic Acid

    4. Chebi:49401

    5. Ys4zr9bxwx

    6. Mfcd00002492

    7. Chembl21015

    8. Nsc-17583

    9. Benzoic Acid,4-dichloro-

    10. Wln: Qvr Cg Dg

    11. 3,4-dichlorobenzoicacid

    12. Unii-ys4zr9bxwx

    13. Einecs 200-099-2

    14. Nsc 17583

    15. Brn 2044777

    16. Ai3-04213

    17. 34z

    18. Nsc17583

    19. Dsstox_cid_4980

    20. Dsstox_rid_77609

    21. Dsstox_gsid_24980

    22. Schembl371998

    23. 3,4-dichlorobezoic Acid

    24. Dtxsid9024980

    25. 3,4-dichlorobenzoic Acid, 99%

    26. Zinc388271

    27. Benzoic Acid,3,4-dichloro

    28. Nsc34414

    29. Tox21_200322

    30. Ac7846

    31. Bdbm50461950

    32. Nsc-34414

    33. Stl168893

    34. Akos000119790

    35. Ac-2437

    36. Cs-w015855

    37. Cas-51-44-5

    38. Ncgc00091648-01

    39. Ncgc00091648-02

    40. Ncgc00257876-01

    41. As-13091

    42. Sy001131

    43. Db-051963

    44. Am20050124

    45. Bb 0221129

    46. D0340

    47. Ft-0614231

    48. Ae-562/43459830

    49. W-105891

    50. Q27121626

    51. F2191-0070

    52. Z1258992440

    53. 3,4-dichlorobenzoic Acid, Pestanal(r), Analytical Standard

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 191.01 g/mol
    Molecular Formula C7H4Cl2O2
    XLogP33.5
    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
    Complexity161
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1