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    CAS 350-28-7

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 350-28-7, 3-fluoro-p-toluic acid, 3-fluoro-4-methyl-benzoic acid, Benzoic acid, 3-fluoro-4-methyl-, Mfcd00002490, Nsc56683
    Molecular Formula
    C8H7FO2
    Molecular Weight
    154.14  g/mol
    InChI Key
    XUQCONCMPCVUDM-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-fluoro-4-methylbenzoic acid
    2.1.2 InChI
    InChI=1S/C8H7FO2/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,1H3,(H,10,11)
    2.1.3 InChI Key
    XUQCONCMPCVUDM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=C(C=C1)C(=O)O)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 350-28-7

    2. 3-fluoro-p-toluic Acid

    3. 3-fluoro-4-methyl-benzoic Acid

    4. Benzoic Acid, 3-fluoro-4-methyl-

    5. Mfcd00002490

    6. Nsc56683

    7. Einecs 206-498-8

    8. 3-fluoro-tolic Acid

    9. 3-fluoro4-methylbenzoic Acid

    10. Schembl503345

    11. 3-ffluoro-4-methylbenzoic Acid

    12. 3-fluoro-4-methyl Benzoic Acid

    13. Dtxsid50188529

    14. Zinc404416

    15. Act12037

    16. Bbl100257

    17. Nsc 56683

    18. Nsc-56683

    19. Stl169011

    20. 3-fluoro-4-methylbenzoic Acid, 95%

    21. Akos001273036

    22. Ac-3978

    23. Bh-0441

    24. Cs-w001938

    25. Ncgc00338207-01

    26. Sy013052

    27. Db-031123

    28. Am20061092

    29. F0552

    30. Ft-0615748

    31. En300-21709

    32. Ab00443495-03

    33. J-019833

    34. F2191-0051

    35. Z208331700

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 154.14 g/mol
    Molecular Formula C8H7FO2
    XLogP31.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass154.04300762 g/mol
    Monoisotopic Mass154.04300762 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity158
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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