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    Technical details about CAS 54060-30-9, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 54060-30-9

    BUILDING BLOCK

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    2D Structure
    Also known as: 3-aminophenylacetylene, 54060-30-9, Benzenamine, 3-ethynyl-, 3-ethynylbenzenamine, M-aminophenylacetylene, Du8gfz5kge
    Molecular Formula
    C8H7N
    Molecular Weight
    117.15  g/mol
    InChI Key
    NNKQLUVBPJEUOR-UHFFFAOYSA-N
    FDA UNII
    DU8GFZ5KGE
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-ethynylaniline
    2.1.2 InChI
    InChI=1S/C8H7N/c1-2-7-4-3-5-8(9)6-7/h1,3-6H,9H2
    2.1.3 InChI Key
    NNKQLUVBPJEUOR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C#CC1=CC(=CC=C1)N
    2.2 Other Identifiers
    2.2.1 UNII
    DU8GFZ5KGE
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 3-aminophenylacetylene

    2. 54060-30-9

    3. Benzenamine, 3-ethynyl-

    4. 3-ethynylbenzenamine

    5. M-aminophenylacetylene

    6. Du8gfz5kge

    7. M-ethynylaniline

    8. 3-ethynylphenylamine

    9. 3 - Ethynylaniline

    10. (m-aminophenyl)acetylene

    11. Mfcd00014779

    12. Isooctylnitrate

    13. 3-ethynyl-aniline

    14. 3-ethynyl Aniline

    15. Einecs 258-944-6

    16. 3-ethynyl-benzenamin

    17. 3-ethynylaniline #

    18. 3-ethynyl-phenylamine

    19. M-aminophenyl Acetylene

    20. 3-amino-phenylacetylene

    21. 3-aminophenyl Acetylene

    22. (3-ethynylphenyl)amine

    23. 3-amino Phenylacetylene

    24. Unii-du8gfz5kge

    25. 3-amino-phenyl Acetylene

    26. (3-aminophenyl)acetylene

    27. 1-amino-3-ethynylbenzene

    28. 3-ethynylaniline, >=98%

    29. Schembl107461

    30. Chembl4212090

    31. Dtxsid30885746

    32. Act00085

    33. Bcp26724

    34. Str05978

    35. Zinc2560531

    36. Ac-068

    37. Akos009116045

    38. Cs-w007423

    39. Bp-21433

    40. 3-ethynylbenzenamine;3-aminophenylacetylene

    41. Am20050517

    42. Ft-0615662

    43. En300-26967

    44. F11443

    45. A830615

    46. Q-101339

    47. F5608-0061

    48. Z1198394160

    2.4 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 117.15 g/mol
    Molecular Formula C8H7N
    XLogP31.3
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass117.057849228 g/mol
    Monoisotopic Mass117.057849228 g/mol
    Topological Polar Surface Area26 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity131
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1