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    CAS 455-38-9

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 455-38-9, M-fluorobenzoic acid, Benzoic acid, 3-fluoro-, Benzoic acid, m-fluoro-, Meta-fluorobenzoic acid, 3-fluorobenzoate
    Molecular Formula
    C7H5FO2
    Molecular Weight
    140.11  g/mol
    InChI Key
    MXNBDFWNYRNIBH-UHFFFAOYSA-N
    FDA UNII
    ELG54JFF34
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-fluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H5FO2/c8-6-3-1-2-5(4-6)7(9)10/h1-4H,(H,9,10)
    2.1.3 InChI Key
    MXNBDFWNYRNIBH-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)F)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    ELG54JFF34
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 3-fluorobenzoate

    2. 3-fluorobenzoic Acid, Cobalt (+2) Salt

    3. 3-fluorobenzoic Acid, Copper (+2) Salt, Trihydrate

    4. Meta-fluorobenzoic Acid

    2.3.2 Depositor-Supplied Synonyms

    1. 455-38-9

    2. M-fluorobenzoic Acid

    3. Benzoic Acid, 3-fluoro-

    4. Benzoic Acid, M-fluoro-

    5. Meta-fluorobenzoic Acid

    6. 3-fluorobenzoate

    7. Mfcd00002489

    8. 3-fluoro-benzoic Acid

    9. Elg54jff34

    10. Chebi:20021

    11. Nsc-10320

    12. 3-fluorobenzoicacid

    13. Nsc-176125

    14. Einecs 207-248-0

    15. Nsc 10320

    16. Unii-elg54jff34

    17. Schembl28396

    18. 3-fluorobenzoic Acid, 97%

    19. Chembl302365

    20. Dtxsid4060020

    21. Zinc157326

    22. Nsc10320

    23. Ac7508

    24. Stk498748

    25. Akos000119589

    26. Am61542

    27. Bs-3795

    28. Cs-w016469

    29. Sy002150

    30. Db-024078

    31. F0158

    32. Ft-0615717

    33. Ft-0655608

    34. C02364

    35. 455f389

    36. A826841

    37. Ae-562/40187179

    38. Q-200379

    39. Q18472686

    40. F2191-0061

    41. Z1259273340

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 140.11 g/mol
    Molecular Formula C7H5FO2
    XLogP32.2
    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