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    CAS 645-45-4

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 3-phenylpropanoyl chloride, 645-45-4, Hydrocinnamoyl chloride, Benzenepropanoyl chloride, Dihydrocinnamoyl chloride, 3-phenylpropionic acid chloride
    Molecular Formula
    C9H9ClO
    Molecular Weight
    168.62  g/mol
    InChI Key
    MFEILWXBDBCWKF-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-phenylpropanoyl chloride
    2.1.2 InChI
    InChI=1S/C9H9ClO/c10-9(11)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2
    2.1.3 InChI Key
    MFEILWXBDBCWKF-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC=C(C=C1)CCC(=O)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 3-phenylpropanoyl Chloride

    2. 645-45-4

    3. Hydrocinnamoyl Chloride

    4. Benzenepropanoyl Chloride

    5. Dihydrocinnamoyl Chloride

    6. 3-phenylpropionic Acid Chloride

    7. Hydrocinnamoylchloride

    8. Propionyl Chloride, 3-phenyl-

    9. 3-phenyl Propionyl Chloride

    10. Beta-phenylpropionyl Chloride

    11. Nsc 2854

    12. 3-phenylpropionyl Chloride, Tech Grade

    13. .beta.-phenylpropanoyl Chloride

    14. .beta.-phenylpropionyl Chloride

    15. Mfcd00000748

    16. Beta-phenylpropanoyl Chloride

    17. Einecs 211-443-6

    18. 3-phenylpropanoyl Chlovide

    19. 3-phenyl-propionyl Chloride

    20. 3-phenyl Propanoyl Chlovide

    21. Brn 0742586

    22. Ai3-18968

    23. Ccris 8627

    24. Phenylpropionylchloride

    25. Phenylpropanoyl Chloride

    26. Phenylpropionyl Chloride

    27. Phenyl Propionyl Chloride

    28. 3-phenyl Propanyl Chloride

    29. 3-phenyl Propanoyl Chloride

    30. 3-phenyl-propanoyl Chloride

    31. Schembl5864

    32. 4-09-00-01762 (beilstein Handbook Reference)

    33. Beta-phenyl-propionyl Chloride

    34. Hydrocinnamoyl Chloride, 98%

    35. Beta-(phenyl)propionyl Chloride

    36. Dtxsid4060947

    37. 3-phenyl-propionic Acid Chloride

    38. Mfeilwxbdbcwkf-uhfffaoysa-

    39. Nsc2854

    40. Nsc-2854

    41. Str02170

    42. Zinc1641183

    43. Akos009156897

    44. Bp-10954

    45. Db-014323

    46. Cs-0009936

    47. Ft-0616349

    48. H0696

    49. A904959

    50. W-104828

    51. F2190-0118

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 168.62 g/mol
    Molecular Formula C9H9ClO
    XLogP32.8
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count3
    Exact Mass168.0341926 g/mol
    Monoisotopic Mass168.0341926 g/mol
    Topological Polar Surface Area17.1 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity128
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1