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    CAS 6575-00-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 6575-00-4, Benzonitrile, 3,5-dichloro-, 3,5-dichloro-benzonitrile, Ey25ks4r7x, Nsc-109596, 3,5-dichlorobenzenecarbonitrile
    Molecular Formula
    C7H3Cl2N
    Molecular Weight
    172.01  g/mol
    InChI Key
    PUJSUOGJGIECFQ-UHFFFAOYSA-N
    FDA UNII
    EY25KS4R7X
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3,5-dichlorobenzonitrile
    2.1.2 InChI
    InChI=1S/C7H3Cl2N/c8-6-1-5(4-10)2-7(9)3-6/h1-3H
    2.1.3 InChI Key
    PUJSUOGJGIECFQ-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=C(C=C(C=C1Cl)Cl)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    EY25KS4R7X
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 6575-00-4

    2. Benzonitrile, 3,5-dichloro-

    3. 3,5-dichloro-benzonitrile

    4. Ey25ks4r7x

    5. Nsc-109596

    6. 3,5-dichlorobenzenecarbonitrile

    7. Einecs 229-495-3

    8. Mfcd00001800

    9. Nsc109596

    10. 3,5-dichlorobenzonitril

    11. Ai3-34463

    12. Unii-ey25ks4r7x

    13. Chembl51500

    14. Schembl633226

    15. 3,5-dichlorobenzonitrile, 97%

    16. Dtxsid00215950

    17. Zinc159427

    18. Cl8178

    19. Akos009158189

    20. Ac-4362

    21. Cs-w017636

    22. Nsc 109596

    23. Sb38160

    24. Wt81591

    25. As-14514

    26. Db-022030

    27. D3261

    28. Ft-0614559

    29. En300-97050

    30. 575d004

    31. W-104788

    32. Z452434108

    2.4 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 172.01 g/mol
    Molecular Formula C7H3Cl2N
    XLogP32.9
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass g/mol
    Monoisotopic Mass g/mol
    Topological Polar Surface Area23.8
    Heavy Atom Count10
    Formal Charge0
    Complexity150
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1