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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 403-17-8, 3-fluoro-4-chlorobenzoic acid, Benzoic acid, 4-chloro-3-fluoro-, Mfcd00143290, 4-chloro-3-fluorobenzoicacid, 4-chloro-3-fluoro-benzoic acid
    Molecular Formula
    C7H4ClFO2
    Molecular Weight
    174.55  g/mol
    InChI Key
    QPIBHIXKUQKNFP-UHFFFAOYSA-N
    CAS 403-17-8
    1 2D Structure

    CAS 403-17-8

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-3-fluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4ClFO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3H,(H,10,11)
    2.1.3 InChI Key
    QPIBHIXKUQKNFP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1C(=O)O)F)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 403-17-8

    2. 3-fluoro-4-chlorobenzoic Acid

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

    4. Mfcd00143290

    5. 4-chloro-3-fluorobenzoicacid

    6. 4-chloro-3-fluoro-benzoic Acid

    7. Schembl479072

    8. 4-chloro-3-fluoro Benzoic Acid

    9. Dtxsid00371424

    10. Act05404

    11. Zinc2512521

    12. Akos005258534

    13. Ac-3197

    14. Am61514

    15. Cs-w008099

    16. Ps-8619

    17. Sy005008

    18. Db-011325

    19. A6746

    20. Ft-0618065

    21. J-512479

    22. Perfluoro(2,5-dimethyl-3,6-dioxanonanoic)acidmethylester

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 174.55 g/mol
    Molecular Formula C7H4ClFO2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass173.9883852 g/mol
    Monoisotopic Mass173.9883852 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity163
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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