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    CAS 36854-57-6

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 36854-57-6, 2-phenylbutanoyl chloride, 2-phenylbutyrylchloride, 2-ethyl-2-phenylacetyl chloride, Butyryl chloride, 2-phenyl-, Einecs 253-241-0
    Molecular Formula
    C10H11ClO
    Molecular Weight
    182.64  g/mol
    InChI Key
    QGXMHCMPIAYMGT-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    2-phenylbutanoyl chloride
    2.1.2 InChI
    InChI=1S/C10H11ClO/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3
    2.1.3 InChI Key
    QGXMHCMPIAYMGT-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CCC(C1=CC=CC=C1)C(=O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 36854-57-6

    2. 2-phenylbutanoyl Chloride

    3. 2-phenylbutyrylchloride

    4. 2-ethyl-2-phenylacetyl Chloride

    5. Butyryl Chloride, 2-phenyl-

    6. Einecs 253-241-0

    7. 2-phenyl Butyryl Chloride

    8. 2-phenyl-butyryl Chloride

    9. Schembl582647

    10. .alpha.-phenylbutyryl Chloride

    11. Alpha-ethyl-benzeneacetyl Chloride

    12. Ec 253-241-0

    13. Ac1l3zwu

    14. Ac1q2rvm

    15. 2-phenyl-mutanoyl Chloride

    16. Ac1q3g3w

    17. Sbb067924

    18. 2-phenyl-2-ethylacetyl Chloride

    19. 2-phenylbutyryl Chloride, 98%

    20. Alpha-ethylbenzeneacetyl Chloride

    21. Qgxmhcmpiaymgt-uhfffaoysa-

    22. Dtxsid201308142

    23. Nsc86133

    24. Ccg-40544

    25. Geo-03394

    26. Mfcd00018811

    27. Nsc 86133

    28. Nsc-86133

    29. Akos009157874

    30. Benzeneacetyl Chloride, .alpha.-ethyl-

    31. Alpha-phenyl-alpha-ethyl Acetyl Chloride

    32. As-46729

    33. Db-049020

    34. Ft-0613330

    35. P1665

    36. F10305

    37. A823406

    38. F2190-0116

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 182.64 g/mol
    Molecular Formula C10H11ClO
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count3
    Exact Mass182.0498427 g/mol
    Monoisotopic Mass182.0498427 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count12
    Formal Charge0
    Complexity150
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count1
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1