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    CAS 13335-71-2

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 13335-71-2, 2,6-dimethylphenoxyacetic acid, 2-(2,6-dimethylphenoxy)acetic acid, (2,6-dimethyl-phenoxy)-acetic acid, Acetic acid, (2,6-dimethylphenoxy)-, (2,6-xylyloxy) acetic acid
    Molecular Formula
    C10H12O3
    Molecular Weight
    180.20  g/mol
    InChI Key
    MLBCURLNKYKBEQ-UHFFFAOYSA-N
    FDA UNII
    8RVEL9W5CF
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(2,6-dimethylphenoxy)acetic acid
    2.1.2 InChI
    InChI=1S/C10H12O3/c1-7-4-3-5-8(2)10(7)13-6-9(11)12/h3-5H,6H2,1-2H3,(H,11,12)
    2.1.3 InChI Key
    MLBCURLNKYKBEQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C(=CC=C1)C)OCC(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    8RVEL9W5CF
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 13335-71-2

    2. 2,6-dimethylphenoxyacetic Acid

    3. 2-(2,6-dimethylphenoxy)acetic Acid

    4. (2,6-dimethyl-phenoxy)-acetic Acid

    5. Acetic Acid, (2,6-dimethylphenoxy)-

    6. (2,6-xylyloxy) Acetic Acid

    7. Acetic Acid, (2,6-xylyloxy)-

    8. 8rvel9w5cf

    9. Acetic Acid, 2-(2,6-dimethylphenoxy)-

    10. Mfcd00156912

    11. Nsc-408599

    12. Acetic Acid, (2,6-dimethylphenoxy)- (9ci)

    13. Nsc408599

    14. Nsc 408599

    15. Unii-8rvel9w5cf

    16. Acetic Acid,6-xylyloxy)-

    17. Ec 430-910-7

    18. Schembl830740

    19. 2,6-dimethylphenoxy Acetic Acid

    20. Acetic Acid,6-dimethylphenoxy)-

    21. Dtxsid50158085

    22. Hms3604n03

    23. Zinc120508

    24. 2-(2,6-dimethylphenoxy)aceticacid

    25. Albb-013955

    26. Bcp12802

    27. Bbl015280

    28. Stk103312

    29. Akos000103357

    30. Lopinavir Impurity B [who-ip]

    31. Ac-1067

    32. Db07634

    33. As-63174

    34. Db-016290

    35. Bb 0217644

    36. Cs-0120432

    37. D4345

    38. Ft-0654872

    39. En300-06394

    40. D90277

    41. 335d712

    42. J-507518

    43. Q27096855

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 180.20 g/mol
    Molecular Formula C10H12O3
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass180.078644241 g/mol
    Monoisotopic Mass180.078644241 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity169
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1