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    CAS-114772-53-1

    BUILDING BLOCK

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    2D Structure
    Also known as: 114772-53-1, 4'-methyl-2-cyanobiphenyl, 2-(4-methylphenyl)benzonitrile, 4'-methylbiphenyl-2-carbonitrile, 4'-methyl-[1,1'-biphenyl]-2-carbonitrile, 2-cyano-4'-methyl biphenyl
    Molecular Formula
    C14H11N
    Molecular Weight
    193.24  g/mol
    InChI Key
    ZGQVZLSNEBEHFN-UHFFFAOYSA-N
    FDA UNII
    O417TI15TA
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(4-methylphenyl)benzonitrile
    2.1.2 InChI
    InChI=1S/C14H11N/c1-11-6-8-12(9-7-11)14-5-3-2-4-13(14)10-15/h2-9H,1H3
    2.1.3 InChI Key
    ZGQVZLSNEBEHFN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC=C(C=C1)C2=CC=CC=C2C#N
    2.2 Other Identifiers
    2.2.1 UNII
    O417TI15TA
    2.3 Synonyms
    2.3.1 MeSH Synonyms

    1. 4'-methylbiphenyl-2-carbonitrile

    2.3.2 Depositor-Supplied Synonyms

    1. 114772-53-1

    2. 4'-methyl-2-cyanobiphenyl

    3. 2-(4-methylphenyl)benzonitrile

    4. 4'-methylbiphenyl-2-carbonitrile

    5. 4'-methyl-[1,1'-biphenyl]-2-carbonitrile

    6. 2-cyano-4'-methyl Biphenyl

    7. 2-(p-tolyl)benzonitrile

    8. 4'-methyl-2-biphenylcarbonitrile

    9. [1,1'-biphenyl]-2-carbonitrile, 4'-methyl-

    10. Mfcd00151805

    11. 4'-methyl[1,1'-biphenyl]-2-carbonitrile

    12. O417ti15ta

    13. 2'-cyano-4-methylbiphenyl

    14. Benzonitrile, 2-(4-methylphenyl)-

    15. Unii-o417ti15ta

    16. O-(p-tolyl)benzonitrile

    17. Schembl313

    18. 2-(p-tolyl) Benzonitrile

    19. 4-(2-cyanophenyl)toluene

    20. 4-methyl-2'-cyanobiphenyl

    21. 2-(4-tolyl)-benzonitrile

    22. 2-cyano-4'-methyibiphenyl

    23. Dsstox_cid_31412

    24. Dsstox_rid_97298

    25. Dsstox_gsid_57623

    26. 2- Cyano-4'-methylbiphenyl

    27. 2-cyano-4'-methyl-biphenyl

    28. 4'-methylbiphenyl-2-nitrile

    29. 4\'-methyl-2-cyanobiphenyl

    30. Chembl3187557

    31. Dtxsid0057623

    32. 2-(4'-methylphenyl)benzonitrile

    33. 2-cyano4'-methyl-1,1'-biphenyl

    34. Bcp12485

    35. Zinc1256886

    36. 2-cyano-4'-methyl-1,1'-biphenyl

    37. 2-cyano-4'-methylbiphenyl (otbn)

    38. Tox21_113764

    39. Lt0038

    40. 4'-methyl-1,1'-biphenyl-2-nitrile

    41. Akos002683385

    42. Ac-6861

    43. Am90279

    44. Cs-w015764

    45. 4'-methyl-2-biphenylcarbonitrile, 98%

    46. Ncgc00253637-01

    47. 4'-methyl-1,1'-biphenyl-2-carbonitrile

    48. Db-002574

    49. Bb 0223502

    50. Cas-114772-53-1

    51. Ft-0612098

    52. 4'-methyl[1,1'-biphenyl]-2-carbonitrile #

    53. 7j-918

    54. F11204

    55. Sr-01000944804

    56. Boc-(r)-3-amino-3-(2-nitro-phenyl)-propionicacid

    57. Q-200143

    58. Sr-01000944804-1

    59. Q27285301

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 193.24 g/mol
    Molecular Formula C14H11N
    XLogP33.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass193.089149355 g/mol
    Monoisotopic Mass193.089149355 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count15
    Formal Charge0
    Complexity241
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1