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    CAS 21739-92-4

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 21739-92-4, 2-chloro-5-bromobenzoic acid, Benzoic acid, 5-bromo-2-chloro-, 5-bromo-2-chloro benzoic acid, Mfcd00002415, 5-bromo-2-chlorobenzoicacid
    Molecular Formula
    C7H4BrClO2
    Molecular Weight
    235.46  g/mol
    InChI Key
    FGERXQWKKIVFQG-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    5-bromo-2-chlorobenzoic acid
    2.1.2 InChI
    InChI=1S/C7H4BrClO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,(H,10,11)
    2.1.3 InChI Key
    FGERXQWKKIVFQG-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1Br)C(=O)O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 21739-92-4

    2. 2-chloro-5-bromobenzoic Acid

    3. Benzoic Acid, 5-bromo-2-chloro-

    4. 5-bromo-2-chloro Benzoic Acid

    5. Mfcd00002415

    6. 5-bromo-2-chlorobenzoicacid

    7. 5-bromo-2-chloro-benzoic Acid

    8. 5-bromo-2-chorobenzoic Acid

    9. Schembl18214

    10. Dtxsid40176132

    11. Zinc388444

    12. Act00218

    13. Bcp07097

    14. Einecs 244-558-5

    15. 5-bromo-2-chlorobenzoic Acid, 98%

    16. Akos000119557

    17. Ac-3906

    18. Am62242

    19. Cs-w012888

    20. Ps-7656

    21. Ncgc00338868-01

    22. Sy001457

    23. Db-023823

    24. A4667

    25. Ft-0620078

    26. Ab01331421-02

    27. W-107525

    28. F2191-0036

    29. Z256708332

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 235.46 g/mol
    Molecular Formula C7H4BrClO2
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass233.90832 g/mol
    Monoisotopic Mass233.90832 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