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    CAS 50824-05-0

    PharmaCompass
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    2D Structure
    Also known as: 50824-05-0, 1-(bromomethyl)-4-(trifluoromethoxy)benzene, 4-trifluoromethoxybenzyl bromide, Benzene, 1-(bromomethyl)-4-(trifluoromethoxy)-, 4-(bromomethyl)phenyl trifluoromethyl ether, 4-(trifluoromethoxy)benzylbromide
    Molecular Formula
    C8H6BrF3O
    Molecular Weight
    255.03  g/mol
    InChI Key
    JDNPUJCKXLOHOW-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-(bromomethyl)-4-(trifluoromethoxy)benzene
    2.1.2 InChI
    InChI=1S/C8H6BrF3O/c9-5-6-1-3-7(4-2-6)13-8(10,11)12/h1-4H,5H2
    2.1.3 InChI Key
    JDNPUJCKXLOHOW-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CBr)OC(F)(F)F
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 50824-05-0

    2. 1-(bromomethyl)-4-(trifluoromethoxy)benzene

    3. 4-trifluoromethoxybenzyl Bromide

    4. Benzene, 1-(bromomethyl)-4-(trifluoromethoxy)-

    5. 4-(bromomethyl)phenyl Trifluoromethyl Ether

    6. 4-(trifluoromethoxy)benzylbromide

    7. Alpha-bromo-4-(trifluoromethoxy)toluene

    8. 4-trifluormethoxybenzylbromide

    9. 4-trifluoromethoxybenzylbromide

    10. Schembl104233

    11. 4-trifluoromethoxy-benzylbromide

    12. P-trifluoromethoxy Benzyl Bromide

    13. 4-trifluoromethoxy Benzyl Bromide

    14. 4-trifluoromethoxy-benzyl Bromide

    15. Dtxsid00198855

    16. P-(trifluoromethoxy) Benzylbromide

    17. Zinc153629

    18. 4-(trifluoromethoxy)-benzyl Bromide

    19. Act13348

    20. 4-(trifluoromethoxy)benzyl Bromide?

    21. Alpha-bromo-4-trifluoromethoxytoluene

    22. Bbl028087

    23. Mfcd00061238

    24. Stk802210

    25. Bromomethyl-4-trifluoromethoxy-benzene

    26. Akos005259923

    27. 1-bromomethyl-4-trifluoromethoxybenzene

    28. 4-bromomethyl-1-trifluoromethoxybenzene

    29. Ab02407

    30. Am61566

    31. Cs-w004112

    32. 1-bromomethyl-4-trifluoromethoxy-benzene

    33. 4-(trifluoromethoxy)benzyl Bromide, 97%

    34. Ac-16905

    35. As-14549

    36. Db-024101

    37. A1727

    38. Ft-0616886

    39. T1781

    40. 4-(trifluoromethoxy)-1-(bromomethyl)-benzene

    41. En300-28932

    42. A22314

    43. J-513898

    44. F0001-1330

    45. P-tritluromethoxybenzylbromide;4-(trifluoromethoxy)benzyl

    2.3 Create Date
    2005-07-19
    3 Chemical and Physical Properties
    Molecular Weight 255.03 g/mol
    Molecular Formula C8H6BrF3O
    XLogP33.7
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count4
    Rotatable Bond Count2
    Exact Mass253.95541 g/mol
    Monoisotopic Mass253.95541 g/mol
    Topological Polar Surface Area9.2 Ų
    Heavy Atom Count13
    Formal Charge0
    Complexity152
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1