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    CAS 77668-42-9 manufacturers and suppliers on PharmaCompass

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    CAS 77668-42-9

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    CAS 77668-42-9
    Also known as: 77668-42-9, 2,3-dichlorobenzoylcyanide, (2,3-dichlorophenyl)oxoacetonitrile, 2,3-dichlorobenzoyl nitrile, 3k95nm9zhz, 2-(2,3-dichlorophenyl)-2-oxoacetonitrile
    Molecular Formula
    C8H3Cl2NO
    Molecular Weight
    200.02  g/mol
    InChI Key
    FIBBFBXFASKAON-UHFFFAOYSA-N
    FDA UNII
    3K95NM9ZHZ
    1 2D Structure

    CAS 77668-42-9

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2,3-dichlorobenzoyl cyanide
    2.1.2 InChI
    InChI=1S/C8H3Cl2NO/c9-6-3-1-2-5(8(6)10)7(12)4-11/h1-3H
    2.1.3 InChI Key
    FIBBFBXFASKAON-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C(=C1)Cl)Cl)C(=O)C#N
    2.2 Other Identifiers
    2.2.1 UNII
    3K95NM9ZHZ
    2.3 Synonyms
    2.3.1 Depositor-Supplied Synonyms

    1. 77668-42-9

    2. 2,3-dichlorobenzoylcyanide

    3. (2,3-dichlorophenyl)oxoacetonitrile

    4. 2,3-dichlorobenzoyl Nitrile

    5. 3k95nm9zhz

    6. 2-(2,3-dichlorophenyl)-2-oxoacetonitrile

    7. Einecs 278-747-9

    8. Lamotrigine Impurity

    9. Dichlorobenzoyl Cyanide

    10. Unii-3k95nm9zhz

    11. Ec 278-747-9

    12. 2,3-dichloro-benzoyl Cyanide

    13. Schembl3273583

    14. Dtxsid80228306

    15. Bcp15619

    16. Mfcd00792559

    17. Zinc59867791

    18. Akos015849938

    19. (2,3-dichlorophenyl)(oxo)acetonitrile

    20. Ac-15881

    21. As-14221

    22. Db-013960

    23. Cs-0157242

    24. Ft-0609560

    25. F11408

    26. 668d429

    27. A839158

    28. W-104305

    29. 2-[2,3-bis(chloranyl)phenyl]-2-oxidanylidene-ethanenitrile

    30. 2-(2,3-dichlorophenyl)-2-oxoacetonitrile (2,3-dichlorobenzoylcyanide)

    2.4 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 200.02 g/mol
    Molecular Formula C8H3Cl2NO
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count1
    Exact Mass198.9591691 g/mol
    Monoisotopic Mass198.9591691 g/mol
    Topological Polar Surface Area40.9 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity233
    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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