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    CAS 573764-31-5

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 573764-31-5, Benzenamine, 4-chloro-3-iodo-, 4-chloro-3-iodo-aniline, Mfcd11521292, 4-chloro-3-iodo aniline, 4-chloro-3-iodophenylamine
    Molecular Formula
    C6H5ClIN
    Molecular Weight
    253.47  g/mol
    InChI Key
    AWJWTZAGRWNBFC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    4-chloro-3-iodoaniline
    2.1.2 InChI
    InChI=1S/C6H5ClIN/c7-5-2-1-4(9)3-6(5)8/h1-3H,9H2
    2.1.3 InChI Key
    AWJWTZAGRWNBFC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1N)I)Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 573764-31-5

    2. Benzenamine, 4-chloro-3-iodo-

    3. 4-chloro-3-iodo-aniline

    4. Mfcd11521292

    5. 4-chloro-3-iodo Aniline

    6. 4-chloro-3-iodophenylamine

    7. 4-chloro-3-iodo-phenylamine

    8. Schembl1016688

    9. Dtxsid50619242

    10. Yxa76431

    11. Td1336

    12. Zinc71618592

    13. Akos022171757

    14. Cs-w005554

    15. Mb09944

    16. Ps-7437

    17. Ac-28496

    18. Sy034476

    19. Ft-0728379

    20. A831416

    21. Ae-562/43458279

    22. J-504517

    23. Z2379087697

    2.3 Create Date
    2007-12-05
    3 Chemical and Physical Properties
    Molecular Weight 253.47 g/mol
    Molecular Formula C6H5ClIN
    XLogP32.9
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count1
    Rotatable Bond Count0
    Exact Mass252.91552 g/mol
    Monoisotopic Mass252.91552 g/mol
    Topological Polar Surface Area26 Ų
    Heavy Atom Count9
    Formal Charge0
    Complexity99.1
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1