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    CAS 2215-77-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2215-77-2, P-phenoxybenzoic acid, Benzoic acid, 4-phenoxy-, 4-phenoxy-benzoic acid, Diphenyl ether 4-carboxylic acid, Benzoic acid, p-phenoxy-
    Molecular Formula
    C13H10O3
    Molecular Weight
    214.22  g/mol
    InChI Key
    RYAQFHLUEMJOMF-UHFFFAOYSA-N
    FDA UNII
    K7YP1JL5BZ
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-phenoxybenzoic acid
    2.1.2 InChI
    InChI=1S/C13H10O3/c14-13(15)10-6-8-12(9-7-10)16-11-4-2-1-3-5-11/h1-9H,(H,14,15)
    2.1.3 InChI Key
    RYAQFHLUEMJOMF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)OC2=CC=C(C=C2)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    K7YP1JL5BZ
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4-carboxy Biphenylether

    2. 4-carboxybiphenyl Ether

    3. 4-carboxybiphenyl Ether, Sodium Salt

    4. 4-carboxydiphenyl Ether

    5. 4cbpe

    2.3.2 Depositor-Supplied Synonyms

    1. 2215-77-2

    2. P-phenoxybenzoic Acid

    3. Benzoic Acid, 4-phenoxy-

    4. 4-phenoxy-benzoic Acid

    5. Diphenyl Ether 4-carboxylic Acid

    6. Benzoic Acid, P-phenoxy-

    7. 4-carboxydiphenyl Ether

    8. 4-carboxybiphenyl Ether

    9. P-carboxydiphenyl Ether

    10. 4-phenoxy Benzoic Acid

    11. 4-phoc6h4cooh

    12. Mfcd00002539

    13. K7yp1jl5bz

    14. 4-phoc6h4co2h

    15. Chembl107518

    16. Chebi:72632

    17. Nsc-246039

    18. Einecs 218-682-5

    19. Nsc 246039

    20. Jo4

    21. 4-(phenoxy)benzoic Acid

    22. Unii-k7yp1jl5bz

    23. 4-(phenyloxy)benzoic Acid

    24. Timtec1_000711

    25. Oprea1_785025

    26. Cbdive_013558

    27. 4-phenoxybenzoic Acid, 97%

    28. Schembl200428

    29. Dtxsid6062258

    30. Zinc60939

    31. Amy8794

    32. Hms1536a07

    33. Bcp27317

    34. Cs-d1189

    35. Ar1892

    36. Bdbm50060966

    37. Nsc246039

    38. Akos000118807

    39. Ac-7354

    40. Ps-7961

    41. Ncgc00175201-01

    42. Bp-12516

    43. Sy005874

    44. Ft-0619369

    45. P1256

    46. Ae-641/01666029

    47. J-014558

    48. Brd-k51068875-001-01-0

    49. Q27140032

    50. F2191-0037

    51. P-phenoxybenzoic Acid;benzoic Acid, 4-phenoxy-;diphenyl Ether 4-carboxylic Acid

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 214.22 g/mol
    Molecular Formula C13H10O3
    XLogP33.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count3
    Exact Mass214.062994177 g/mol
    Monoisotopic Mass214.062994177 g/mol
    Topological Polar Surface Area46.5 Ų
    Heavy Atom Count16
    Formal Charge0
    Complexity225
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1