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    (4-bromobutyl) benzene

    PharmaCompass
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    2D Structure
    Also known as: 13633-25-5, (4-bromobutyl)benzene, 4-phenylbutyl bromide, 4-bromobutylbenzene, 4-phenyl 1-butyl bromide, Benzene, (4-bromobutyl)-
    Molecular Formula
    C10H13Br
    Molecular Weight
    213.11  g/mol
    InChI Key
    XPBQQAHIVODAIC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-bromobutylbenzene
    2.1.2 InChI
    InChI=1S/C10H13Br/c11-9-5-4-8-10-6-2-1-3-7-10/h1-3,6-7H,4-5,8-9H2
    2.1.3 InChI Key
    XPBQQAHIVODAIC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CCCCBr
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 13633-25-5

    2. (4-bromobutyl)benzene

    3. 4-phenylbutyl Bromide

    4. 4-bromobutylbenzene

    5. 4-phenyl 1-butyl Bromide

    6. Benzene, (4-bromobutyl)-

    7. 4-phenyl-1-bromobutane

    8. Benzene, (bromobutyl)-

    9. 1-bromo-4-phenyl-butane

    10. Mfcd00154988

    11. 4-phenyl-1-butyl Bromide

    12. 4-phenylbutylbromide

    13. Nsc89816

    14. 4-bromo-butylbenzene

    15. 4-phenyl-butylbromide

    16. (4-bromobutyl) Benzene

    17. 1-phenyl-4-bromobutane

    18. (4-bromo-butyl)-benzene

    19. 4-phenyl-1-bromo Butane

    20. 4-bromo-1-phenyl Butane

    21. Nciopen2_006323

    22. Schembl80789

    23. Dtxsid10293481

    24. Act04260

    25. Amy28672

    26. Bcp10383

    27. Zinc1575647

    28. Nsc-89816

    29. Akos005259918

    30. Ab87751

    31. Cs-w014977

    32. Ac-16206

    33. As-12984

    34. Sy036816

    35. Db-042339

    36. 1-bromo-4-phenylbutane, >=95.0% (gc)

    37. Ft-0607515

    38. P1388

    39. A25194

    40. 633b255

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 213.11 g/mol
    Molecular Formula C10H13Br
    XLogP33.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count0
    Rotatable Bond Count4
    Exact Mass212.02006 g/mol
    Monoisotopic Mass212.02006 g/mol
    Topological Polar Surface Area0 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity84.9
    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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