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    Chemistry

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    Also known as: 56518-42-4, Benzoic acid, 4-bromo-3,5-dimethoxy-, Mfcd01632140, Schembl976822, Jnfzulsiyyvrjo-uhfffaoysa-, Dtxsid70378849
    Molecular Formula
    C9H9BrO4
    Molecular Weight
    261.07  g/mol
    InChI Key
    JNFZULSIYYVRJO-UHFFFAOYSA-N
    CAS 56518-42-4
    1 2D Structure

    CAS 56518-42-4

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromo-3,5-dimethoxybenzoic acid
    2.1.2 InChI
    InChI=1S/C9H9BrO4/c1-13-6-3-5(9(11)12)4-7(14-2)8(6)10/h3-4H,1-2H3,(H,11,12)
    2.1.3 InChI Key
    JNFZULSIYYVRJO-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    COC1=CC(=CC(=C1Br)OC)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 56518-42-4

    2. Benzoic Acid, 4-bromo-3,5-dimethoxy-

    3. Mfcd01632140

    4. Schembl976822

    5. Jnfzulsiyyvrjo-uhfffaoysa-

    6. Dtxsid70378849

    7. 4-bromo-3,5-dimethoxybenzoicacid

    8. 3,5-dimethoxy-4-bromobenzoic Acid

    9. Act01072

    10. Zinc2382617

    11. Am1079

    12. Akos001321234

    13. Cs-w012498

    14. As-15609

    15. 4-bromo-3,5-dimethoxybenzoic Acid, 97%

    16. Db-052927

    17. B2838

    18. Ft-0640392

    19. Ft-0653777

    20. En300-15138

    21. Z220564330

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 261.07 g/mol
    Molecular Formula C9H9BrO4
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count3
    Exact Mass259.96842 g/mol
    Monoisotopic Mass259.96842 g/mol
    Topological Polar Surface Area55.8 Ų
    Heavy Atom Count14
    Formal Charge0
    Complexity195
    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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