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    CAS-50-79-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 50-79-3, Benzoic acid, 2,5-dichloro-, 2,5-dichlorobenzoicacid, Kp7cmr0gsd, Mfcd00002416, 2,5-dichloro-benzoic acid
    Molecular Formula
    C7H4Cl2O2
    Molecular Weight
    191.01  g/mol
    InChI Key
    QVTQYSFCFOGITD-UHFFFAOYSA-N
    FDA UNII
    KP7CMR0GSD
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,5-dichlorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4Cl2O2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
    2.1.3 InChI Key
    QVTQYSFCFOGITD-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1Cl)C(=O)O)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    KP7CMR0GSD
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2,5-dichlorobenzoate

    2. 2,5-dichlorobenzoate Sodium

    2.3.2 Depositor-Supplied Synonyms

    1. 50-79-3

    2. Benzoic Acid, 2,5-dichloro-

    3. 2,5-dichlorobenzoicacid

    4. Kp7cmr0gsd

    5. Mfcd00002416

    6. 2,5-dichloro-benzoic Acid

    7. Nsc-41889

    8. Unii-kp7cmr0gsd

    9. Einecs 200-065-7

    10. Nsc 41889

    11. Brn 0973353

    12. Ai3-33415

    13. Ccris 8609

    14. 2,5dichlorobenzoic Acid

    15. 2.5-dichlorobenzoic Acid

    16. Wln: Qvr Bg Eg

    17. Dsstox_cid_4978

    18. 2,5-dichloro Benzoic Acid

    19. Dsstox_rid_77607

    20. Dsstox_gsid_24978

    21. Schembl224469

    22. Chembl326312

    23. Dtxsid5024978

    24. 2,5-dichlorobenzoic Acid, 97%

    25. Chebi:132298

    26. Zinc159786

    27. Benzoic Acid,2,5-dichloro

    28. Nsc41889

    29. Dichlorobenzoic Acid, 2,5-

    30. Einecs 252-788-2

    31. Tox21_200321

    32. Ck2192

    33. Stk803302

    34. Akos000119480

    35. Bs-4048

    36. Cs-w013225

    37. Cas-50-79-3

    38. Ncgc00091859-01

    39. Ncgc00091859-02

    40. Ncgc00091859-03

    41. Ncgc00257875-01

    42. Ac-10697

    43. Sy013549

    44. Am20050122

    45. D0338

    46. Ft-0610304

    47. Ab01329944-02

    48. 002d416

    49. A828301

    50. W-105930

    51. Q27225521

    52. F0001-1303

    53. 2,5-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
    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
    Complexity161
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1