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    Technical details about CAS 120511-74-2, learn more about the structure, uses, toxicity, action, side effects and more

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    CAS 120511-74-2

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    2D Structure
    1. Also known as: 120511-74-2, 3,5-bis(cyanomethyl)toluene, 2,2'-(5-methyl-1,3-phenylene)diacetonitrile, 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile, 3-cyanomethyl-5-methyl-phenylacetonitrile, 5-methylbenzene-1,3-diacetonitrile
    Molecular Formula
    C11H10N2
    Molecular Weight
    170.21  g/mol
    InChI Key
    XJCXEUYJQHPEAE-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile
    2.1.2 InChI
    InChI=1S/C11H10N2/c1-9-6-10(2-4-12)8-11(7-9)3-5-13/h6-8H,2-3H2,1H3
    2.1.3 InChI Key
    XJCXEUYJQHPEAE-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=CC(=CC(=C1)CC#N)CC#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 120511-74-2

    2. 3,5-bis(cyanomethyl)toluene

    3. 2,2'-(5-methyl-1,3-phenylene)diacetonitrile

    4. 2-[3-(cyanomethyl)-5-methylphenyl]acetonitrile

    5. 3-cyanomethyl-5-methyl-phenylacetonitrile

    6. 5-methylbenzene-1,3-diacetonitrile

    7. (3-cyanomethyl-5-methylphenyl)acetonitrile

    8. Drofeninehydrochloride

    9. Amy198

    10. Schembl2262582

    11. Dtxsid20923444

    12. 1,3-biscyanomethyl-5-methylbenzene

    13. Bcp27845

    14. Mfcd07782113

    15. Zinc21297549

    16. Akos006285190

    17. Ac-6805

    18. As-13105

    19. Db-021966

    20. Cs-0181823

    21. Ft-0642940

    22. M2934

    23. 2-[3-(cyanomethyl)-5-methyl-phenyl]ethanenitrile

    24. 511b742

    25. A804527

    26. Q-100985

    27. 2,2'-(5-methyl-1,3-phenylene)diacetonitrile (anastrozole Impurity)

    2.3 Create Date
    2007-12-04
    3 Chemical and Physical Properties
    Molecular Weight 170.21 g/mol
    Molecular Formula C11H10N2
    XLogP31.6
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass170.084398327 g/mol
    Monoisotopic Mass170.084398327 g/mol
    Topological Polar Surface Area47.6 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity226
    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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