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    CAS 825-41-2

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 825-41-2, Benzenamine, 3-chloro-4-nitro-, Aniline, 3-chloro-4-nitro-, 3-chloro-4-nitrobenzenamine, Nsc39966, 4-nitro-3-chloranilin
    Molecular Formula
    C6H5ClN2O2
    Molecular Weight
    172.57  g/mol
    InChI Key
    LDSIOPGMLLPSSR-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    3-chloro-4-nitroaniline
    2.1.2 InChI
    InChI=1S/C6H5ClN2O2/c7-5-3-4(8)1-2-6(5)9(10)11/h1-3H,8H2
    2.1.3 InChI Key
    LDSIOPGMLLPSSR-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    C1=CC(=C(C=C1N)Cl)[N+](=O)[O-]
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 825-41-2

    2. Benzenamine, 3-chloro-4-nitro-

    3. Aniline, 3-chloro-4-nitro-

    4. 3-chloro-4-nitrobenzenamine

    5. Nsc39966

    6. 4-nitro-3-chloranilin

    7. 2-chloro-4-aminonitrobenzene

    8. 3-chloro-4-nitro-phenylamine

    9. Schembl358948

    10. Dtxsid40231795

    11. Act05853

    12. Amy28279

    13. Zinc4578814

    14. Mfcd00085922

    15. Nsc 39966

    16. Nsc-39966

    17. Akos005257732

    18. Gs-3810

    19. Cs-0094684

    20. Ft-0607340

    21. Ft-0632997

    22. En300-67093

    23. I10236

    24. A840366

    25. Ae-562/43459376

    26. Q15632824

    27. Z1263529656

    2.3 Create Date
    2005-03-26
    3 Chemical and Physical Properties
    Molecular Weight 172.57 g/mol
    Molecular Formula C6H5ClN2O2
    XLogP31.8
    Hydrogen Bond Donor Count1
    Hydrogen Bond Acceptor Count3
    Rotatable Bond Count0
    Exact Mass172.0039551 g/mol
    Monoisotopic Mass172.0039551 g/mol
    Topological Polar Surface Area71.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity159
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1