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    CAS 5537-71-3

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 5537-71-3, M-(1-cyanoethyl)benzoic acid, Benzoic acid, 3-(1-cyanoethyl)-, 3pn2m0g40n, 2-(3-carboxyphenyl)propionitrile, Mfcd00002520
    Molecular Formula
    C10H9NO2
    Molecular Weight
    175.18  g/mol
    InChI Key
    IRYIYPWRXROPSX-UHFFFAOYSA-N
    FDA UNII
    3PN2M0G40N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-(1-cyanoethyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C10H9NO2/c1-7(6-11)8-3-2-4-9(5-8)10(12)13/h2-5,7H,1H3,(H,12,13)
    2.1.3 InChI Key
    IRYIYPWRXROPSX-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC(C#N)C1=CC(=CC=C1)C(=O)O
    2.2 Other Identifiers
    2.2.1 UNII
    3PN2M0G40N
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 5537-71-3

    2. M-(1-cyanoethyl)benzoic Acid

    3. Benzoic Acid, 3-(1-cyanoethyl)-

    4. 3pn2m0g40n

    5. 2-(3-carboxyphenyl)propionitrile

    6. Mfcd00002520

    7. Nsc-113992

    8. 3-[(1rs)-1-cyanoethyl]benzoic Acid

    9. 3-((1rs)-1-cyanoethyl)benzoic Acid

    10. Unii-3pn2m0g40n

    11. Einecs 226-897-0

    12. Nsc113992

    13. Ec 226-897-0

    14. 3-(1-cyanethyl)benzoesaeure

    15. 3-(l-cyanoethyl)benzoic Acid

    16. 3-(1-cyanethyl)benzoic Acid

    17. Schembl687298

    18. Meta-(1-cyanoethyl)benzoic Acid

    19. Acide 3-(1-cyanoethyl)benzoique

    20. Chebi:85131

    21. Dtxsid60863557

    22. 2-(3-carboxyphenyl)propanenitrile

    23. 3-(1-cyano-ethyl)-benzoic Acid

    24. 2-(3-carboxyphenyl)propiononitrile

    25. Alpha-(m-carboxyphenyl)propionitrile

    26. Df-2107y

    27. Hy-y1416

    28. Vma73008

    29. 3-(1-cyanoethy)benzoic Acid

    30. 3-(1-cyanoethyl)benzoic Acid, 98%

    31. Akos015889641

    32. Ac-8142

    33. Fs-3013

    34. Nsc 113992

    35. Ac-16249

    36. Sy021501

    37. Db-021560

    38. Ketoprofen Impurity G [ep Impurity]

    39. Am20060671

    40. Cs-0017851

    41. Ft-0613489

    42. (+/-)-3-(1-cyanoethyl)benzoic Acid

    43. Q-200325

    44. Q27158347

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 175.18 g/mol
    Molecular Formula C10H9NO2
    XLogP32.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count2
    Exact Mass175.063328530 g/mol
    Monoisotopic Mass175.063328530 g/mol
    Topological Polar Surface Area61.1 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity241
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1