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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 42872-73-1, Benzonitrile, 2-bromo-4-methyl-, Mfcd00158968, Schembl306406, 2-bromo-4-methyl-benzonitrile, 4-methyl-2-bromo benzonitrile
    Molecular Formula
    C8H6BrN
    Molecular Weight
    196.04  g/mol
    InChI Key
    JWCMJJIZYDCGTE-UHFFFAOYSA-N
    CAS 42872-73-1
    1 2D Structure

    CAS 42872-73-1

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-bromo-4-methylbenzonitrile
    2.1.2 InChI
    InChI=1S/C8H6BrN/c1-6-2-3-7(5-10)8(9)4-6/h2-4H,1H3
    2.1.3 InChI Key
    JWCMJJIZYDCGTE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=C(C=C1)C#N)Br
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 42872-73-1

    2. Benzonitrile, 2-bromo-4-methyl-

    3. Mfcd00158968

    4. Schembl306406

    5. 2-bromo-4-methyl-benzonitrile

    6. 4-methyl-2-bromo Benzonitrile

    7. Dtxsid10356242

    8. Zinc337338

    9. Act13078

    10. 2-bromo-4-methylbenzonitrile, 97%

    11. Akos005259332

    12. Cs-w002456

    13. Gs-3514

    14. Sy017091

    15. Db-020644

    16. Am20040454

    17. Ft-0651220

    18. Aq-344/43100001

    2.3 Create Date
    2005-07-08
    3 Chemical and Physical Properties
    Molecular Weight 196.04 g/mol
    Molecular Formula C8H6BrN
    XLogP32.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass194.96836 g/mol
    Monoisotopic Mass194.96836 g/mol
    Topological Polar Surface Area23.8 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity158
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1

    BUILDING BLOCK

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