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    CAS 2252-51-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2252-51-9, Benzoic acid, 2-chloro-4-fluoro-, 2-chloro-4-fluoro-benzoic acid, Mfcd00010615, 2-chloro-4-fluoro benzoic acid, 2-chloro-4-fluorobenzoicacid
    Molecular Formula
    C7H4ClFO2
    Molecular Weight
    174.55  g/mol
    InChI Key
    GRPWQLDSGNZEQE-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-chloro-4-fluorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4ClFO2/c8-6-3-4(9)1-2-5(6)7(10)11/h1-3H,(H,10,11)
    2.1.3 InChI Key
    GRPWQLDSGNZEQE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1F)Cl)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2252-51-9

    2. Benzoic Acid, 2-chloro-4-fluoro-

    3. 2-chloro-4-fluoro-benzoic Acid

    4. Mfcd00010615

    5. 2-chloro-4-fluoro Benzoic Acid

    6. 2-chloro-4-fluorobenzoicacid

    7. 2-chloro-4-fluor Obenzoic Acid

    8. Einecs 218-845-0

    9. Schembl195310

    10. 2-chloro 4-fluoro Benzoic Acid

    11. 4-fluoro-2-chloro-benzoic Acid

    12. Amy7722

    13. Dtxsid90177038

    14. Zinc404792

    15. Act11973

    16. Cs-d1753

    17. Stl169009

    18. 2-chloro-4-fluorobenzoic Acid, 99%

    19. Akos000120087

    20. Ac-3928

    21. Bs-3950

    22. Pb47601

    23. Sy005366

    24. Db-011385

    25. Ft-0611760

    26. P16531

    27. W-107468

    28. F2191-0039

    29. Z1262254164

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 174.55 g/mol
    Molecular Formula C7H4ClFO2
    XLogP32.3
    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