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    CAS 13290-74-9

    BUILDING BLOCK

    PharmaCompass
    Xls

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    2D Structure
    Also known as: 13290-74-9, 1-chloro-2-methyl-4-nitrobenzene, Benzene, 1-chloro-2-methyl-4-nitro-, 4-chloro-3-methylnitrobenzene, 1-chloro-2-methyl-4-nitro-benzene, Einecs 236-306-8
    Molecular Formula
    C7H6ClNO2
    Molecular Weight
    171.58  g/mol
    InChI Key
    BGDCQZFFNFXYQC-UHFFFAOYSA-N
    1 2D Structure

    2D Structure

    2 Identification
    2.1 Computed Descriptors
    2.1.1 IUPAC Name
    1-chloro-2-methyl-4-nitrobenzene
    2.1.2 InChI
    InChI=1S/C7H6ClNO2/c1-5-4-6(9(10)11)2-3-7(5)8/h2-4H,1H3
    2.1.3 InChI Key
    BGDCQZFFNFXYQC-UHFFFAOYSA-N
    2.1.4 Canonical SMILES
    CC1=C(C=CC(=C1)[N+](=O)[O-])Cl
    2.2 Synonyms
    2.2.1 Depositor-Supplied Synonyms

    1. 13290-74-9

    2. 1-chloro-2-methyl-4-nitrobenzene

    3. Benzene, 1-chloro-2-methyl-4-nitro-

    4. 4-chloro-3-methylnitrobenzene

    5. 1-chloro-2-methyl-4-nitro-benzene

    6. Einecs 236-306-8

    7. Mfcd00041430

    8. 3-nitro-6-chlorotoluene

    9. 2-methyl-4-nitrochlorobenzene

    10. 2-chloro-5-nitroluene

    11. 5-nitro-2-chlorotoluene

    12. 2-chloro-5-nitro-toluene

    13. Schembl305393

    14. Dtxsid8065402

    15. Amy21850

    16. Zinc2168543

    17. 1-chloranyl-2-methyl-4-nitro-benzene

    18. Akos005134013

    19. As-11892

    20. Sy020693

    21. Db-023723

    22. 2-chloro-5-nitrotoluene, >=99.0% (gc)

    23. C1233

    24. Cs-0010836

    25. Ft-0611839

    26. En300-39500

    27. O10395

    28. A806523

    29. Ae-562/40182212

    30. W-108306

    2.3 Create Date
    2005-03-27
    3 Chemical and Physical Properties
    Molecular Weight 171.58 g/mol
    Molecular Formula C7H6ClNO2
    XLogP33.3
    Hydrogen Bond Donor Count0
    Hydrogen Bond Acceptor Count2
    Rotatable Bond Count0
    Exact Mass171.0087061 g/mol
    Monoisotopic Mass171.0087061 g/mol
    Topological Polar Surface Area45.8 Ų
    Heavy Atom Count11
    Formal Charge0
    Complexity157
    Isotope Atom Count0
    Defined Atom Stereocenter Count0
    Undefined Atom Stereocenter Count0
    Defined Bond Stereocenter Count0
    Undefined Bond Stereocenter Count0
    Covalently Bonded Unit Count1