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    CAS 79836-44-5

    BUILDING BLOCK

    PharmaCompass
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    2D Structure
    Also known as: 79560-19-3, 4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one, 4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one, 4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone, 4-(3,4-dichloro-phenyl)-3,4-dihydro-2h-naphthalen-1-one, Rac 4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone
    Molecular Formula
    C16H12Cl2O
    Molecular Weight
    291.2  g/mol
    InChI Key
    JGMBHJNMQVKDMW-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(3,4-dichlorophenyl)-3,4-dihydro-2H-naphthalen-1-one
    2.1.2 InChI
    InChI=1S/C16H12Cl2O/c17-14-7-5-10(9-15(14)18)11-6-8-16(19)13-4-2-1-3-12(11)13/h1-5,7,9,11H,6,8H2
    2.1.3 InChI Key
    JGMBHJNMQVKDMW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1CC(=O)C2=CC=CC=C2C1C3=CC(=C(C=C3)Cl)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 79560-19-3

    2. 4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one

    3. 4-(3,4-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

    4. 4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone

    5. 4-(3,4-dichloro-phenyl)-3,4-dihydro-2h-naphthalen-1-one

    6. Rac 4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone

    7. 79836-44-5

    8. 1(2h)-naphthalenone, 4-(3,4-dichlorophenyl)-3,4-dihydro-

    9. 4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalene-1-one

    10. 4-(3,4-dichlorophenyl)-3,4-dihydronaphthalen-1(2h)-one (sertraline Tetralone Derivative)

    11. Sertraline Tetralone

    12. Sertralone

    13. 4-(3,4-dichlorophenyl)tetralin-1-one

    14. Sertraline Ep Impurity F

    15. Schembl260267

    16. Sertraline Impurity (srtrc-3)

    17. Dtxsid701208705

    18. Amy17780

    19. Bcp10483

    20. Bcp13516

    21. 4-(3,4-dichlorophenyl)-3,4-dihydro-1-(2h)-naphthalenone

    22. Mfcd02093088

    23. Akos015848917

    24. Ac-1149

    25. Cs-w019458

    26. Ac-30873

    27. Db-014349

    28. D4766

    29. Ft-0616571

    30. Ft-0666607

    31. Ft-0666608

    32. Ft-0692308

    33. 3w-0200

    34. 560d193

    35. A839768

    36. 4-(3,4-dichlorophenyl)-3,4-dihydro-1-napthalenone

    37. J-513352

    38. 4-(3,4-dichlorophenyl)-3,4-dihydro-1-naphthalenone

    39. 4-(3,4-dichloro-phenyl)3,4-dihydro-2h-naphthalen-1-one

    40. (+/-)-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone

    41. 4-(3',4'-dichlorophenyl)-3,4-dihydro-1-(2h)-naphthalenone

    42. 4-(3',4'-dichlorophenyl)-3,4-dihydro-1-(2h)-naphthalone

    43. 4-(3,4-dichlorophenyl)-1,2,3,4-tetrahydronaphthalen-1-one

    44. 4-(3,4-dichlorophenyl)-3, 4-dihydro-1-(2h)-naphthalenone

    45. 4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalene-1one

    46. (+/-) -4-(3,4-dichlorophenyl)-3,4-dihydro-1(2h)-naphthalenone

    47. Rac 4-(3',4'-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

    48. Sertraline Tetralone Impurity;(r)-4-(3,4-dichlorophenyl)-1-tetralone;(4r)-(3',4'-dichlorophenyl)-3,4-dihydro-2h-naphthalen-1-one

    2.3 Create Date
    2005-08-08
    3 Chemical and Physical Properties
    Molecular Weight 291.2 g/mol
    Molecular Formula C16H12Cl2O
    XLogP34.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count1
    Exact Mass290.0265204 g/mol
    Monoisotopic Mass290.0265204 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count19
    Formal Charge0
    Complexity344
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1