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    CAS 621-50-1

    BUILDING BLOCK

    MARKET PLACE

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 2-(3-nitrophenyl)acetonitrile, 621-50-1, 3-nitrobenzyl cyanide, M-nitrobenzyl cyanide, Benzeneacetonitrile, 3-nitro-, (3-nitrophenyl)acetonitrile
    Molecular Formula
    C8H6N2O2
    Molecular Weight
    162.15  g/mol
    InChI Key
    WAVKEPUFQMUGBP-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-(3-nitrophenyl)acetonitrile
    2.1.2 InChI
    InChI=1S/C8H6N2O2/c9-5-4-7-2-1-3-8(6-7)10(11)12/h1-3,6H,4H2
    2.1.3 InChI Key
    WAVKEPUFQMUGBP-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC(=C1)[N+](=O)[O-])CC#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 2-(3-nitrophenyl)acetonitrile

    2. 621-50-1

    3. 3-nitrobenzyl Cyanide

    4. M-nitrobenzyl Cyanide

    5. Benzeneacetonitrile, 3-nitro-

    6. (3-nitrophenyl)acetonitrile

    7. Acetonitrile, (m-nitrophenyl)-

    8. 3-nitrophenyl Acetonitrile

    9. 3-nitrobenzeneacetonitrile

    10. (m-nitrophenyl)acetonitrile

    11. Einecs 210-689-1

    12. Nsc 91037

    13. Brn 1867862

    14. Isoprenemonoxide

    15. 3-nitro-benzyl-cyanid

    16. M-nitrophenylacetonitrile

    17. 3-nitrobenzeneacetonitril

    18. M-nitro-phenylacetonitrile

    19. 3-nitro-phenyl Acetonitrile

    20. 3-nitro-phenyl-acetonitrile

    21. Nciopen2_001332

    22. Schembl347820

    23. (3-nitro-phenyl)-acetonitrile

    24. (3-nitrophenyl)acetonitrile #

    25. 3-nitrophenylacetonitrile, 99%

    26. Dtxsid20211151

    27. Act00903

    28. Nsc91037

    29. Zinc1586822

    30. Ab4030

    31. Mfcd00041249

    32. Nsc-91037

    33. Akos000153479

    34. Cs-w004829

    35. Am808231

    36. As-17559

    37. Db-054077

    38. Ft-0616258

    39. W-105040

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 162.15 g/mol
    Molecular Formula C8H6N2O2
    XLogP31.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count1
    Exact Mass162.042927438 g/mol
    Monoisotopic Mass162.042927438 g/mol
    Topological Polar Surface Area69.6 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity213
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1