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    CAS 7697-46-3

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    CAS 7697-46-3
    Also known as: 7697-46-3, Phenyl(1h-pyrrol-2-yl)methanone, 2-benzoyl-1h-pyrrole, Methanone, phenyl-1h-pyrrol-2-yl-, Methanone,phenyl-1h-pyrrol-2-yl-, Ketone, phenyl pyrrol-2-yl
    Molecular Formula
    C11H9NO
    Molecular Weight
    171.19  g/mol
    InChI Key
    NFGGQMYSOLVBLF-UHFFFAOYSA-N
    1 2D Structure

    CAS 7697-46-3

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    phenyl(1H-pyrrol-2-yl)methanone
    2.1.2 InChI
    InChI=1S/C11H9NO/c13-11(10-7-4-8-12-10)9-5-2-1-3-6-9/h1-8,12H
    2.1.3 InChI Key
    NFGGQMYSOLVBLF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)C(=O)C2=CC=CN2
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 7697-46-3

    2. Phenyl(1h-pyrrol-2-yl)methanone

    3. 2-benzoyl-1h-pyrrole

    4. Methanone, Phenyl-1h-pyrrol-2-yl-

    5. Methanone,phenyl-1h-pyrrol-2-yl-

    6. Ketone, Phenyl Pyrrol-2-yl

    7. Mls002693952

    8. Pyrrol-2-ylphenyl Ketone

    9. Phenyl Pyrrol-2-yl Ketone

    10. Phenyl-1h-pyrrol-2-ylmethanone

    11. Nsc 75585

    12. Brn 0120606

    13. Nsc75585

    14. Maybridge3_006364

    15. Chemdiv2_003108

    16. Nciopen2_000432

    17. 5-21-08-00461 (beilstein Handbook Reference)

    18. Schembl1074961

    19. Chembl2136039

    20. Dtxsid80227753

    21. Hms1377n06

    22. Hms1449b06

    23. Hms3079p21

    24. Zinc110529

    25. Phenyl-(1h-pyrrol-2-yl)-methanone

    26. Ac-106

    27. Ccg-42083

    28. Mfcd00094048

    29. Nsc-75585

    30. Akos013059135

    31. Mb00640

    32. Idi1_017751

    33. As-60987

    34. Smr000031378

    35. Cs-0156555

    36. Ft-0658609

    37. Ft-0659240

    38. 697b463

    39. A838922

    40. J-508101

    41. Sr-01000632111-1

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 171.19 g/mol
    Molecular Formula C11H9NO
    XLogP32.6
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count2
    Exact Mass171.068413911 g/mol
    Monoisotopic Mass171.068413911 g/mol
    Topological Polar Surface Area32.9 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity185
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1
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