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    CAS 1642-81-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 1642-81-5, 4-chloromethylbenzoic acid, Alpha-chloro-p-toluic acid, Benzoic acid, 4-(chloromethyl)-, 4-chloromethyl-benzoic acid, .alpha.-chloro-p-toluylic acid
    Molecular Formula
    C8H7ClO2
    Molecular Weight
    170.59  g/mol
    InChI Key
    OITNBJHJJGMFBN-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-(chloromethyl)benzoic acid
    2.1.2 InChI
    InChI=1S/C8H7ClO2/c9-5-6-1-3-7(4-2-6)8(10)11/h1-4H,5H2,(H,10,11)
    2.1.3 InChI Key
    OITNBJHJJGMFBN-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=CC=C1CCl)C(=O)O
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 1642-81-5

    2. 4-chloromethylbenzoic Acid

    3. Alpha-chloro-p-toluic Acid

    4. Benzoic Acid, 4-(chloromethyl)-

    5. 4-chloromethyl-benzoic Acid

    6. .alpha.-chloro-p-toluylic Acid

    7. C8h7clo2

    8. Alpha-chloro-p-toluylic Acid

    9. Einecs 216-697-1

    10. Mfcd00002568

    11. Betamethasonedipropionate

    12. Alpha-chloroparatoluic Acid

    13. 4-(chloromethyl)benzoicacid

    14. 4-chloromethyl Benzoic Acid

    15. Schembl40281

    16. 4-(chloromethyl)-benzoic Acid

    17. Chembl101844

    18. Dtxsid80167726

    19. Act01154

    20. Amy40146

    21. Bcp24466

    22. Str04662

    23. Zinc1713271

    24. 4-(chloromethyl)benzoic Acid, 95%

    25. Ck2167

    26. Nsc123935

    27. Stl254764

    28. Akos000268707

    29. Ac-5913

    30. Cs-w017672

    31. Nsc 123935

    32. Nsc-123935

    33. Ft-0618223

    34. En300-15139

    35. 42c815

    36. A810550

    37. W-107944

    38. 4-(chloromethyl)benzoate;4-(chloromethyl)benzoic Acid

    39. F0001-0596

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 170.59 g/mol
    Molecular Formula C8H7ClO2
    XLogP32.2
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count2
    Exact Mass170.0134572 g/mol
    Monoisotopic Mass170.0134572 g/mol
    Topological Polar Surface Area37.3 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity139
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1