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    CAS-50-45-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 50-45-3, Benzoic acid, 2,3-dichloro-, 2,3-dichorobenzoic acid, 2,3-dichloro benzoic acid, Benzoic acid, dichloro-, Cgp39qv5wf
    Molecular Formula
    C7H4Cl2O2
    Molecular Weight
    191.01  g/mol
    InChI Key
    QAOJBHRZQQDFHA-UHFFFAOYSA-N
    FDA UNII
    CGP39QV5WF
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3-dichlorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4Cl2O2/c8-5-3-1-2-4(6(5)9)7(10)11/h1-3H,(H,10,11)
    2.1.3 InChI Key
    QAOJBHRZQQDFHA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)Cl)Cl)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    CGP39QV5WF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 50-45-3

    2. Benzoic Acid, 2,3-dichloro-

    3. 2,3-dichorobenzoic Acid

    4. 2,3-dichloro Benzoic Acid

    5. Benzoic Acid, Dichloro-

    6. Cgp39qv5wf

    7. Dichlorobenzoic Acid

    8. 2,3-dichloro-benzoic Acid

    9. Mfcd00002413

    10. Lamotrigine Related Compound B

    11. Brn 1946217

    12. Lamotrigine Impurity E

    13. Einecs 200-039-5

    14. Unii-cgp39qv5wf

    15. Ai3-33364

    16. 2,3 Dichlorobenzoic Acid

    17. Dsstox_cid_4976

    18. Ec 200-039-5

    19. Dsstox_rid_77605

    20. Dsstox_gsid_24976

    21. Schembl97298

    22. Chembl1353833

    23. Dtxsid5024976

    24. 2,3-dichlorobenzoic Acid, 97%

    25. Chebi:166845

    26. Zinc157872

    27. Act04678

    28. Bcp34351

    29. Str00916

    30. Dichlorobenzoic Acid, 2,3-

    31. Tox21_201189

    32. Ck2179

    33. Stl195584

    34. Akos000119479

    35. Am81265

    36. Cs-w013224

    37. Cas-50-45-3

    38. Ncgc00091187-01

    39. Ncgc00091187-02

    40. Ncgc00258741-01

    41. Ac-12726

    42. Sy023164

    43. Db-019712

    44. D3319

    45. Ft-0609556

    46. Ft-0666544

    47. Lamotrigine Impurity E [ep Impurity]

    48. 2,3-dichlorobenzoate;2,3-dichlorobenzoic Acid

    49. 50d453

    50. Lamotrigine Related Compound B [usp-rs]

    51. A828131

    52. W-105960

    53. Lamotrigine Related Compound B [usp Impurity]

    54. Q27275451

    55. Z56899108

    56. 2,3-dichlorobenzoic Acid, Pharmaceutical Impurity Standard

    57. Lamotrigine Impurity E, European Pharmacopoeia (ep) Reference Standard

    58. Lamotrigine Related Compound B, United States Pharmacopeia (usp) Reference Standard

    59. 2,3-dichlorobenzoic Acid (lamotrigine Related Compound B)(lamotrigine Impurity E), Pharmaceutical Secondary Standard; Certified Reference Material

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 191.01 g/mol
    Molecular Formula C7H4Cl2O2
    XLogP32.7
    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