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    BUILDING BLOCK

    PharmaCompass

    Chemistry

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    Also known as: 53312-77-9, Benzonitrile, 2-amino-3-chloro-, Mfcd03425881, Amino-3-chlorobenzonitrile, Schembl989338, Dtxsid90504865
    Molecular Formula
    C7H5ClN2
    Molecular Weight
    152.58  g/mol
    InChI Key
    FAHVRFGAGJMXHW-UHFFFAOYSA-N
    CAS 53312-77-9
    1 2D Structure

    CAS 53312-77-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-amino-3-chlorobenzonitrile
    2.1.2 InChI
    InChI=1S/C7H5ClN2/c8-6-3-1-2-5(4-9)7(6)10/h1-3H,10H2
    2.1.3 InChI Key
    FAHVRFGAGJMXHW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)Cl)N)C#N
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 53312-77-9

    2. Benzonitrile, 2-amino-3-chloro-

    3. Mfcd03425881

    4. Amino-3-chlorobenzonitrile

    5. Schembl989338

    6. Dtxsid90504865

    7. Act12442

    8. Zinc2580749

    9. Cl8136

    10. Akos006345196

    11. Ac-1850

    12. Cs-w008285

    13. Gs-4452

    14. Sb76041

    15. Sy030559

    16. Db-008790

    17. Am20050258

    18. Ft-0640146

    19. 312a779

    20. J-507785

    2.3 Create Date
    2007-02-08
    3 Chemical and Physical Properties
    Molecular Weight 152.58 g/mol
    Molecular Formula C7H5ClN2
    XLogP32.1
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass152.0141259 g/mol
    Monoisotopic Mass152.0141259 g/mol
    Topological Polar Surface Area49.8 Ų
    Heavy Atom Count10
    Formal Charge0
    Complexity160
    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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