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    CAS 623-00-7

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    CAS 623-00-7
    Also known as: 623-00-7, Benzonitrile, 4-bromo-, P-bromobenzonitrile, Benzonitrile, p-bromo-, 1-bromo-4-cyanobenzene, 4-bromo benzonitrile
    Molecular Formula
    C7H4BrN
    Molecular Weight
    182.02  g/mol
    InChI Key
    HQSCPPCMBMFJJN-UHFFFAOYSA-N
    1 2D Structure

    CAS 623-00-7

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromobenzonitrile
    2.1.2 InChI
    InChI=1S/C7H4BrN/c8-7-3-1-6(5-9)2-4-7/h1-4H
    2.1.3 InChI Key
    HQSCPPCMBMFJJN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1C#N)Br
    2.2 Synonyms
    2.2.1 MeSH Synonyms

    1. 4-bromo Benzonitrile

    2.2.2 Depositor-Supplied Synonyms

    1. 623-00-7

    2. Benzonitrile, 4-bromo-

    3. P-bromobenzonitrile

    4. Benzonitrile, P-bromo-

    5. 1-bromo-4-cyanobenzene

    6. 4-bromo Benzonitrile

    7. 4-bromo-4'-cyanobenzene

    8. 4-cyano-bromobenzene

    9. 4-cyanobromobenzene

    10. Mfcd00001811

    11. 4-bromo-benzonitrile

    12. Bromobenzonitrile-4

    13. 4-bromocyanobenzene

    14. Nsc 3978

    15. Einecs 210-764-9

    16. Ai3-00488

    17. 4bromobenzonitrile

    18. Nsc3978

    19. 4-bromobenzonitirle

    20. 4-bromoben-zonitrile

    21. P-bromophenyl Cyanide

    22. 4-cyanophenyl Bromide

    23. 4-(bromo)benzonitrile

    24. Wln: Ncr De

    25. 4-bromobenzoic Acid Nitrile

    26. 4-bromobenzonitrile, 99%

    27. 4-bromanylbenzenecarbonitrile

    28. Schembl154636

    29. Chembl3248210

    30. Dtxsid60211352

    31. Hms1790k05

    32. Zinc164599

    33. Act01176

    34. Bcp34486

    35. Nsc-3978

    36. Stl298560

    37. Akos001061123

    38. Cs-w004663

    39. Pb43177

    40. Ps-5735

    41. Ac-16961

    42. Db-028757

    43. Am20040887

    44. Ft-0617867

    45. 23b007

    46. A833698

    47. Ah-034/32461003

    48. W-105018

    49. Q63408716

    50. Z55928801

    51. F0001-1666

    52. Benzonitrile, 4-bromo-;p-bromobenzonitrile;4-cyanophenyl Bromide

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 182.02 g/mol
    Molecular Formula C7H4BrN
    XLogP32.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass180.95271 g/mol
    Monoisotopic Mass180.95271 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity127
    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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