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    CAS 55453-89-9 manufacturers and suppliers on PharmaCompass

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    CAS 55453-89-9

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    CAS 55453-89-9
    Also known as: 55453-89-9, 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid, Benzeneacetic acid, 4-[(2-carboxyphenyl)methoxy]-, 2-[(4-carboxymethylphenoxy)methyl]benzoic acid, Mfcd16619181, 4-(2-carboxybenzyloxy)phenylacetic acid
    Molecular Formula
    C16H14O5
    Molecular Weight
    286.28  g/mol
    InChI Key
    BCYWXPITXHFIQM-UHFFFAOYSA-N
    1 2D Structure

    CAS 55453-89-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid
    2.1.2 InChI
    InChI=1S/C16H14O5/c17-15(18)9-11-5-7-13(8-6-11)21-10-12-3-1-2-4-14(12)16(19)20/h1-8H,9-10H2,(H,17,18)(H,19,20)
    2.1.3 InChI Key
    BCYWXPITXHFIQM-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C(=C1)COC2=CC=C(C=C2)CC(=O)O)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 55453-89-9

    2. 2-[[4-(carboxymethyl)phenoxy]methyl]benzoic Acid

    3. Benzeneacetic Acid, 4-[(2-carboxyphenyl)methoxy]-

    4. 2-[(4-carboxymethylphenoxy)methyl]benzoic Acid

    5. Mfcd16619181

    6. 4-(2-carboxybenzyloxy)phenylacetic Acid

    7. 2-((4-carboxymethylphenoxy)methyl)benzoic Acid

    8. 2-((4-(carboxymethyl)phenoxy)methyl)benzoicacid

    9. Schembl2552269

    10. Dtxsid60485096

    11. Zinc39202950

    12. Akos015999231

    13. Carboxymethyl)phenoxy)methyl)benzoic Acid

    14. Ac-26439

    15. As-10580

    16. Da-28888

    17. Sy034399

    18. Cs-0186373

    19. Ft-0754035

    20. 453c899

    2.3 Create Date
    2007-02-07
    3 Chemical and Physical Properties
    Molecular Weight 286.28 g/mol
    Molecular Formula C16H14O5
    XLogP31.5
    Hydrogen Bond Donor Count2
    Hydrogen Bond Acceptor Count5
    Rotatable Bond Count6
    Exact Mass286.08412354 g/mol
    Monoisotopic Mass286.08412354 g/mol
    Topological Polar Surface Area83.8 Ų
    Heavy Atom Count21
    Formal Charge0
    Complexity360
    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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