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    CAS 24398-88-7

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 24398-88-7, 3-bromobenzoic acid ethyl ester, Ethyl-3-bromobenzoate, Benzoic acid, 3-bromo-, ethyl ester, Benzoic acid, m-bromo-, ethyl ester, Mfcd00013529
    Molecular Formula
    C9H9BrO2
    Molecular Weight
    229.07  g/mol
    InChI Key
    QAUASTLEZAPQTB-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    ethyl 3-bromobenzoate
    2.1.2 InChI
    InChI=1S/C9H9BrO2/c1-2-12-9(11)7-4-3-5-8(10)6-7/h3-6H,2H2,1H3
    2.1.3 InChI Key
    QAUASTLEZAPQTB-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCOC(=O)C1=CC(=CC=C1)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 24398-88-7

    2. 3-bromobenzoic Acid Ethyl Ester

    3. Ethyl-3-bromobenzoate

    4. Benzoic Acid, 3-bromo-, Ethyl Ester

    5. Benzoic Acid, M-bromo-, Ethyl Ester

    6. Mfcd00013529

    7. M-bromobenzoic Acid, Ethyl Ester

    8. Einecs 246-223-9

    9. Ethyl 3-bromobenzoate, 98%

    10. Schembl245137

    11. 3-(ethoxycarbonyl)phenyl Bromide

    12. Qauastlezapqtb-uhfffaoysa-

    13. 3-bromo-benzoic Acid Ethyl Ester

    14. 3-bromobenzoic Acid, Ethyl Ester

    15. Dtxsid40179143

    16. Zinc389583

    17. Act08394

    18. Amy18049

    19. Str07102

    20. Ab7142

    21. Akos000266440

    22. Cs-w012982

    23. Sy009069

    24. Db-002717

    25. A5029

    26. Ft-0615204

    27. Ft-0625756

    28. Ft-0626020

    29. W-107320

    30. Q63398868

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 229.07 g/mol
    Molecular Formula C9H9BrO2
    XLogP33.2
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count3
    Exact Mass227.97859 g/mol
    Monoisotopic Mass227.97859 g/mol
    Topological Polar Surface Area26.3 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity159
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1