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    CAS-118-91-2

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 118-91-2, O-chlorobenzoic acid, Benzoic acid, 2-chloro-, Benzoic acid, o-chloro-, 2-cba, Kyselina o-chlorbenzoova
    Molecular Formula
    C7H5ClO2
    Molecular Weight
    156.56  g/mol
    InChI Key
    IKCLCGXPQILATA-UHFFFAOYSA-N
    FDA UNII
    8P0867193V
    chlorobenzoate is a natural product found in Euglena gracilis with data available.
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chlorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5ClO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
    2.1.3 InChI Key
    IKCLCGXPQILATA-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C(=O)O)Cl
    2.2 Other Identifiers
    2.2.1 UNII
    8P0867193V
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-chlorobenzoate

    2. 2-chlorobenzoic Acid, Copper (2+) Salt

    3. 2-chlorobenzoic Acid, Nickel (2+) Salt

    4. 2-chlorobenzoic Acid, Potassium Salt

    2.3.2 Depositor-Supplied Synonyms

    1. 118-91-2

    2. O-chlorobenzoic Acid

    3. Benzoic Acid, 2-chloro-

    4. Benzoic Acid, O-chloro-

    5. 2-cba

    6. Kyselina O-chlorbenzoova

    7. Chlorobenzoic Acid

    8. Benzoic Acid, Chloro-

    9. Ocba

    10. 2-chloro-benzoic Acid

    11. Kyselina O-chlorbenzoova [czech]

    12. Mfcd00002412

    13. Chebi:30793

    14. Nsc-15042

    15. Wln: Qvr Bg

    16. 8p0867193v

    17. Ccris 5993

    18. Hsdb 6017

    19. Einecs 204-285-4

    20. Nsc 15042

    21. Brn 0907340

    22. Ai3-03714

    23. Unii-8p0867193v

    24. Benzoic Acid,chloro-

    25. Ortho-chlorobenzoic Acid

    26. Dsstox_cid_4771

    27. Schembl367

    28. Bmse000332

    29. 2-chlorobenzoic Acid-[d1]

    30. Dsstox_rid_77524

    31. Nciopen2_004799

    32. Dsstox_gsid_24771

    33. 2-chlorobenzoic Acid, 98%

    34. Chlorobenzoic Acid, O-

    35. Chembl115243

    36. 2-chlorobenzoic Acid-[13c6]

    37. Dtxsid4024771

    38. O-chlorobenzoic Acid [mi]

    39. Zinc330133

    40. Cs-b1789

    41. Nsc15042

    42. Nsc32737

    43. O-chlorobenzoic Acid [hsdb]

    44. Tox21_200286

    45. Nsc-32737

    46. Stk301675

    47. Rwj-333369 Metabolite M4

    48. Akos000119016

    49. Am86361

    50. Ps-5349

    51. Ncgc00090894-01

    52. Ncgc00090894-02

    53. Ncgc00257840-01

    54. 2-chlorobenzoic Acid, Analytical Standard

    55. 26264-09-5

    56. Cas-118-91-2

    57. Db-024373

    58. Mesalazine Impurity L [ep Impurity]

    59. Ft-0611913

    60. C02357

    61. D77315

    62. Mefenamic Acid Impurity C [ep Impurity]

    63. Tolfenamic Acid Impurity A [ep Impurity]

    64. A804125

    65. Ab-131/40168737

    66. R300100

    67. Q-200261

    68. Q2823208

    69. 2-chlorobenzoic Acid, Vetec(tm) Reagent Grade, 98%

    70. Z57127537

    71. 2-chlorobenzoic Acid Zone Refined (number Of Passes:20)

    72. F9995-1661

    2.4 Create Date
    2004-09-16
    3 Chemical and Physical Properties
    Molecular Weight 156.56 g/mol
    Molecular Formula C7H5ClO2
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass155.9978071 g/mol
    Monoisotopic Mass155.9978071 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity136
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
    4 Drug and Medication Information
    4.1 Therapeutic Uses

    EXPTL USE: OF THE 16 BENZOIC ACID DERIVATIVES TESTED, O-CHLOROBENZOIC ACID, PHENYLACETIC ACID, & PARTICULARLY BENZOIC ACID SHOWED THE HIGHEST ANTI-ULCER ACTIVITY IN RATS WITH SHAY ULCERS & RESERPINE-INDUCED GASTRIC ULCERS.

    PMID:4710262 CARMINATI GM ET AL; BOLL CHIM FARM 112 (1): 53 (1973)

    5 Pharmacology and Biochemistry
    5.1 Metabolism/Metabolites

    YIELDS CATECHOL IN PSEUDOMONAS; YIELDS O-CHLOROBENZOYL-BETA-D-GLUCURONIC ACID & O-CHLOROHIPPURIC ACID IN RABBITS. /FROM TABLE/

    Goodwin, B.L. Handbook of Intermediary Metabolism of Aromatic Compounds. New York: Wiley, 1976., p. C-18