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    CAS 445-29-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 445-29-4, O-fluorobenzoic acid, Benzoic acid, 2-fluoro-, Benzoic acid, o-fluoro-, Fluorobenzoic acid, Ortho-fluorobenzoic acid
    Molecular Formula
    C7H5FO2
    Molecular Weight
    140.11  g/mol
    InChI Key
    NSTREUWFTAOOKS-UHFFFAOYSA-N
    FDA UNII
    64UZ32KOO4
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-fluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5FO2/c8-6-4-2-1-3-5(6)7(9)10/h1-4H,(H,9,10)
    2.1.3 InChI Key
    NSTREUWFTAOOKS-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)C(=O)O)F
    2.2 Other Identifiers
    2.2.1 UNII
    64UZ32KOO4
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 2-fluorobenzoate

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

    3. Ortho-fluorobenzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 445-29-4

    2. O-fluorobenzoic Acid

    3. Benzoic Acid, 2-fluoro-

    4. Benzoic Acid, O-fluoro-

    5. Fluorobenzoic Acid

    6. Ortho-fluorobenzoic Acid

    7. O-fluorbenzoesaeure

    8. Mfcd00002405

    9. 2-fluoro-benzoic Acid

    10. 64uz32koo4

    11. Chebi:19577

    12. Nsc-10319

    13. O-fluorbenzoesaeure [german]

    14. Benzoic Acid, Fluoro-

    15. Einecs 207-158-1

    16. Nsc 10319

    17. Brn 0971265

    18. Unii-64uz32koo4

    19. Ai3-33424

    20. 2-fluoro Benzoic Acid

    21. Wln: Qvr Bf

    22. O-fluorbenzoesa Currencyure

    23. Schembl97828

    24. 2-fluorobenzoic Acid, 97%

    25. 2-fluorobenzenecarboxylic Acid

    26. 4-09-00-00950 (beilstein Handbook Reference)

    27. Chembl114383

    28. Dtxsid1060001

    29. Zinc164451

    30. Act06462

    31. Nsc10319

    32. Stl164084

    33. Akos000119772

    34. Bs-3794

    35. Cs-w019975

    36. 41406-98-8

    37. Sy001376

    38. Db-024033

    39. Am20040490

    40. F0035

    41. Ft-0612411

    42. Ft-0668608

    43. 10.14272/nstreuwftaooks-uhfffaoysa-n

    44. C02359

    45. D70123

    46. A826617

    47. Doi:10.14272/nstreuwftaooks-uhfffaoysa-n

    48. Q-200284

    49. Q27109225

    50. Z57914061

    51. F2191-0059

    52. 3u4

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 140.11 g/mol
    Molecular Formula C7H5FO2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass140.02735756 g/mol
    Monoisotopic Mass140.02735756 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